1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid

C21H20N2O4 — CID 14987360

IUPAC1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
SMILESCCCc1cc(C(=O)O)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H20N2O4/c1-2-5-16-12-19(21(26)27)22-23(16)13-14-8-10-15(11-9-14)17-6-3-4-7-18(17)20(24)25/h3-4,6-12H,2,5,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyYUARURASDIGOQF-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.95
Rot. Bonds7

About 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid

1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid (PubChem CID 14987360) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
PubChem CID14987360
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid
SMILESCCCc1cc(C(=O)O)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H20N2O4/c1-2-5-16-12-19(21(26)27)22-23(16)13-14-8-10-15(11-9-14)17-6-3-4-7-18(17)20(24)25/h3-4,6-12H,2,5,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyYUARURASDIGOQF-UHFFFAOYSA-N
XLogP3.95
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-butyl-1-[[4-(2-cyanophenyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 19799551
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557
5-butyl-N-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799528
2-[4-[(3-benzoyl-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741247
2-[4-[[5-butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]benzoic acid
CID 10410270
2-[4-[(5-but-2-enyl-3-butyl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 54016075
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
N,5-dibutyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-3-carboxamide
CID 19799553
2-[4-[(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 59969188
2-[4-[[3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740518
2-(4-octylphenyl)benzoic acid
CID 23035037
2-[4-[(3-octyl-5-oxo-1-propyl-1,2,4-triazol-4-yl)methyl]phenyl]benzoic acid
CID 91563315

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid (CID 14987360) is 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid is CCCc1cc(C(=O)O)nn1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid?
The InChIKey is YUARURASDIGOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-2-5-16-12-19(21(26)27)22-23(16)13-14-8-10-15(11-9-14)17-6-3-4-7-18(17)20(24)25/h3-4,6-12H,2,5,13H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid?
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-propylpyrazole-3-carboxylic acid is sourced from PubChem (CID 14987360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).