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Ruxolitinib Impurity 3

CAT: 0926-IC181202Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-IC181202Size:50 mg
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CAS Number
2102675-40-9
Smiles
OC (=O) C[C@H] (C1CCCC1) n2cc (cn2) c3ncnc4[nH]ccc34
Molecular Formula
C17H19N5O2
Molecular Weight
325.36 g/mol
Controlled
No

Chemical Information

1H-Pyrazole-1-propanoic acid, I2-cyclopentyl-4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-, (I2R)-
CAS Number2102675-40-9
PubChem CID130203785
IUPAC Name(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanoic acid
Molecular FormulaC17H19N5O2
Molecular Weight325.4
XLogP1.9
Topological Polar Surface Area96.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count24
Formal Charge0
Complexity456
SMILES
C1CCC(C1)[C@@H](CC(=O)O)N2C=C(C=N2)C3=C4C=CNC4=NC=N3
InChI
InChI=1S/C17H19N5O2/c23-15(24)7-14(11-3-1-2-4-11)22-9-12(8-21-22)16-13-5-6-18-17(13)20-10-19-16/h5-6,8-11,14H,1-4,7H2,(H,23,24)(H,18,19,20)/t14-/m1/s1
InChIKey
IPENMCZAZMYXFD-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of 1H-Pyrazole-1-propanoic acid, I2-cyclopentyl-4-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)-, (I2R)-
CAS: 2102675-40-9
CID: 130203785
Formula: C17H19N5O2
MW: 325.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight325.4
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass325.15387487
Monoisotopic Mass325.15387487
Topological Polar Surface Area96.7 Ų
Heavy Atom Count24
Formal Charge0
Complexity456
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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