M77976

CAT: 0127-BUP12914-05Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12914-05Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

394237-61-7

Purity

=98%

Smiles

COc1ccc(cc1)-c1c(C)[nH]nc1-c1ccc(O)cc1O

Chemical Information

3-(2,4-Dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1H-pyrazole

CAS Number	394237-61-7
PubChem CID	764764
IUPAC Name	4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
Molecular Formula	C17H16N2O3
Molecular Weight	296.32
XLogP	3.2
Topological Polar Surface Area	78.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	22
Formal Charge	0
Complexity	360

SMILES

CC1=C(C(=NN1)C2=C(C=C(C=C2)O)O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)

InChIKey

GSBFARPNIZUMHA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 394237-61-7

CID: 764764

Formula: C17H16N2O3

MW: 296.32

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	296.32
XLogP3	3.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	296.11609238
Monoisotopic Mass	296.11609238
Topological Polar Surface Area	78.4 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	360
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BA8072-50	M77976