4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid

C19H16N2O4 — CID 71453562

IUPAC4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H16N2O4/c1-11-16(17(19(24)25)21-20-11)10-12-3-2-4-15(9-12)13-5-7-14(8-6-13)18(22)23/h2-9H,10H2,1H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyLJVIRBDURLRUGD-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.37
Rot. Bonds5

About 4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid

4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 71453562) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID71453562
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H16N2O4/c1-11-16(17(19(24)25)21-20-11)10-12-3-2-4-15(9-12)13-5-7-14(8-6-13)18(22)23/h2-9H,10H2,1H3,(H,20,21)(H,22,23)(H,24,25)
InChIKeyLJVIRBDURLRUGD-UHFFFAOYSA-N
XLogP3.37
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Pyrazole-5-carboxylic acid, 3-phenyl-
CID 121025
5-phenethyl-1H-pyrazole-3-carboxylic Acid
CID 11830866
3-benzyl-1H-pyrazole-5-carboxylic acid
CID 11041813
3-(4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 818267
3-(4-Fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 940540
5-(2,4-Dimethylphenyl)-1H-pyrazole-3-carboxylic acid
CID 4274816
3-(3,4-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 4598704
5-(naphthalen-2-yl)-1H-pyrazole-3-carboxylic acid
CID 776418
5-(4-tert-butylphenyl)-1H-pyrazole-3-carboxylic acid
CID 3350092
methyl 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 2060300
Methyl 3-(naphthalen-2-yl)-1H-pyrazole-5-carboxylate
CID 2771808
4-(7,7,10,10-tetramethyl-4,5,8,9-tetrahydro-1H-naphtho[2,3-g]indazol-3-yl)benzoic acid
CID 11741727

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid (CID 71453562) is 4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1Cc1cccc(-c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is LJVIRBDURLRUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-11-16(17(19(24)25)21-20-11)10-12-3-2-4-15(9-12)13-5-7-14(8-6-13)18(22)23/h2-9H,10H2,1H3,(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-carboxyphenyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 71453562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).