2-(3,5-diphenylpyrazol-1-yl)butanedioic acid

C19H16N2O4 — CID 2828709

IUPAC2-(3,5-diphenylpyrazol-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1nc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C19H16N2O4/c22-18(23)12-17(19(24)25)21-16(14-9-5-2-6-10-14)11-15(20-21)13-7-3-1-4-8-13/h1-11,17H,12H2,(H,22,23)(H,24,25)
InChIKeyCVEDHYGTBVIGBH-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.32
Rot. Bonds6

About 2-(3,5-diphenylpyrazol-1-yl)butanedioic acid

2-(3,5-diphenylpyrazol-1-yl)butanedioic acid (PubChem CID 2828709) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-(3,5-diphenylpyrazol-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-(3,5-diphenylpyrazol-1-yl)butanedioic acid
PubChem CID2828709
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name2-(3,5-diphenylpyrazol-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1nc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C19H16N2O4/c22-18(23)12-17(19(24)25)21-16(14-9-5-2-6-10-14)11-15(20-21)13-7-3-1-4-8-13/h1-11,17H,12H2,(H,22,23)(H,24,25)
InChIKeyCVEDHYGTBVIGBH-UHFFFAOYSA-N
XLogP3.32
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Mrk-1
CID 5481119
1-(2-Hydroxyethyl)-3,5-diphenyl-1H-pyrazole
CID 128748
(3,5-Diphenyl-pyrazol-1-yl)-acetic acid
CID 824607
2-(3-phenyl-1H-indazol-1-yl)propanoic acid
CID 20888249
(R)-2-((3S,4S)-3-((4-(3-benzyl-1-ethyl-1H-pyrazol-5-yl)piperidin-1-yl)methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl)-3-methylbutanoic acid
CID 516173
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-butanoic acid
CID 516175
(2R)-2-[(3S,4S)-3-[[4-[5-[(3,4-difluorophenyl)methyl]-2-ethyl-pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-butanoic acid
CID 516178
2-{3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-4-methyl-pentanoic acid
CID 516363
2-{3-[4-(5-Benzyl-2-ethyl-2H-pyrazol-3-yl)-piperidin-1-ylmethyl]-4-phenyl-pyrrolidin-1-yl}-3-methyl-butyric acid
CID 516364
1H-Indazole-1-acetic acid, 3-phenyl-
CID 5309553
(2R)-2-[(3S,4S)-3-({4-[3-(Cyclohexylmethyl)-1-ethyl-1H-pyrazol-5-yl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylbutanoic acid
CID 516174
(2R)-2-[(3S,4S)-3-[[4-[2-ethyl-5-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-piperidyl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methyl-butanoic acid
CID 516176

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diphenylpyrazol-1-yl)butanedioic acid?
The IUPAC name of 2-(3,5-diphenylpyrazol-1-yl)butanedioic acid (CID 2828709) is 2-(3,5-diphenylpyrazol-1-yl)butanedioic acid.
What is the SMILES notation for 2-(3,5-diphenylpyrazol-1-yl)butanedioic acid?
The canonical SMILES for 2-(3,5-diphenylpyrazol-1-yl)butanedioic acid is O=C(O)CC(C(=O)O)n1nc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 2-(3,5-diphenylpyrazol-1-yl)butanedioic acid?
The InChIKey is CVEDHYGTBVIGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-18(23)12-17(19(24)25)21-16(14-9-5-2-6-10-14)11-15(20-21)13-7-3-1-4-8-13/h1-11,17H,12H2,(H,22,23)(H,24,25).
What are the key properties of 2-(3,5-diphenylpyrazol-1-yl)butanedioic acid?
2-(3,5-diphenylpyrazol-1-yl)butanedioic acid has a molecular weight of 336.35 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diphenylpyrazol-1-yl)butanedioic acid is sourced from PubChem (CID 2828709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).