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4-Hydroxy-4-(1-methyl-1H-pyrazol-4-yl)cyclohexanone

CAT: 0572-TRC-H949778-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H949778-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1351990-15-2
Hazard Statement
No Data Available
Smiles
Cn1cc(cn1)C2(O)CCC(=O)CC2
Molecular Formula
C10 H14 N2 O2
Molecular Weight
194.23
InChI
InChI=1S/C10H14N2O2/c1-12-7-8(6-11-12)10(14)4-2-9(13)3-5-10/h6-7,14H,2-5H2,1H3
Additionnal Information
IUPAC name: 4-hydroxy-4-(1-methylpyrazol-4-yl)cyclohexan-1-one
Shipping Conditions
Room Temperature

Chemical Information

4-Hydroxy-4-(1-methyl-1H-pyrazol-4-yl)cyclohexan-1-one
CAS Number1351990-15-2
PubChem CID65915330
IUPAC Name4-hydroxy-4-(1-methylpyrazol-4-yl)cyclohexan-1-one
Molecular FormulaC10H14N2O2
Molecular Weight194.23
XLogP-0.6
Topological Polar Surface Area55.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity232
SMILES
CN1C=C(C=N1)C2(CCC(=O)CC2)O
InChI
InChI=1S/C10H14N2O2/c1-12-7-8(6-11-12)10(14)4-2-9(13)3-5-10/h6-7,14H,2-5H2,1H3
InChIKey
NFOMBAPDMHTACP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxy-4-(1-methyl-1H-pyrazol-4-yl)cyclohexan-1-one
CAS: 1351990-15-2
CID: 65915330
Formula: C10H14N2O2
MW: 194.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.23
XLogP3-0.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass194.105527694
Monoisotopic Mass194.105527694
Topological Polar Surface Area55.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity232
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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