1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid

C13H12N2O4 — CID 82361094

IUPAC1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H12N2O4/c1-8-11(13(18)19)7-14-15(8)10-4-2-9(3-5-10)6-12(16)17/h2-5,7H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyNFPFFTJDGRYOIC-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.51
Rot. Bonds4

About 1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid

1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid (PubChem CID 82361094) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
PubChem CID82361094
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)cnn1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C13H12N2O4/c1-8-11(13(18)19)7-14-15(8)10-4-2-9(3-5-10)6-12(16)17/h2-5,7H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyNFPFFTJDGRYOIC-UHFFFAOYSA-N
XLogP1.51
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82089556
1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82086071
2-[4-hydroxy-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 108741734
5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 131963294
1-(5-ethyl-6-methyl-2-pyridinyl)-5-methylpyrazole-4-carboxylic acid
CID 86692420
2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoic acid
CID 108804246
5-methyl-1-phenyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 11098783
2-[4-[4-(aminomethyl)-5-methyltriazol-1-yl]phenyl]acetic acid
CID 82195554
1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 119186667
3-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]-3-oxopropanoic acid
CID 70922323
(5-methyl-1-phenylpyrazol-4-yl)-phenylmethanone
CID 10706606
1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl chloride
CID 2776128

Frequently Asked Questions

What is the IUPAC name of 1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid (CID 82361094) is 1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid is Cc1c(C(=O)O)cnn1-c1ccc(CC(=O)O)cc1.
What is the InChIKey of 1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid?
The InChIKey is NFPFFTJDGRYOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-8-11(13(18)19)7-14-15(8)10-4-2-9(3-5-10)6-12(16)17/h2-5,7H,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid?
1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(carboxymethyl)phenyl]-5-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 82361094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).