2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid

C18H14N2O2 — CID 69067763

IUPAC2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C18H14N2O2/c1-13(18(21)22)16-12-20(15-10-6-3-7-11-15)19-17(16)14-8-4-2-5-9-14/h2-12H,1H2,(H,21,22)
InChIKeyYDWKVVFBMWFGEH-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.64
Rot. Bonds4

About 2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid

2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 69067763) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
PubChem CID69067763
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C18H14N2O2/c1-13(18(21)22)16-12-20(15-10-6-3-7-11-15)19-17(16)14-8-4-2-5-9-14/h2-12H,1H2,(H,21,22)
InChIKeyYDWKVVFBMWFGEH-UHFFFAOYSA-N
XLogP3.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
N',1,3-triphenylpyrazole-4-carbohydrazide
CID 78775028
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
CID 12965031
N'-[1-(2-fluorophenyl)ethenyl]-1,3-diphenylpyrazole-4-carbohydrazide
CID 2425845
N'-[(3R)-3-methylpent-1-en-2-yl]-1,3-diphenylpyrazole-4-carbohydrazide
CID 2357068
[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-phenylmethanone
CID 12737865
(2E)-2-(dimethylhydrazinylidene)-1-(1,3-diphenylpyrazol-4-yl)ethanone
CID 12027930
benzotriazol-1-yl-(1,3-diphenylpyrazol-4-yl)methanone
CID 1409855
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 3710502
N-(1-hydroxypropan-2-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 78856855
3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid
CID 166792125

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of 2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid (CID 69067763) is 2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for 2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid is C=C(C(=O)O)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is YDWKVVFBMWFGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c1-13(18(21)22)16-12-20(15-10-6-3-7-11-15)19-17(16)14-8-4-2-5-9-14/h2-12H,1H2,(H,21,22).
What are the key properties of 2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid?
2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 69067763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).