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

C13H13N3O3 — CID 71458934

IUPAC4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H13N3O3/c1-7-10(11(13(18)19)16-15-7)6-8-2-4-9(5-3-8)12(14)17/h2-5H,6H2,1H3,(H2,14,17)(H,15,16)(H,18,19)
InChIKeyPSDYRQZCTLCMEF-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.11
Rot. Bonds4

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

4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 71458934) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID71458934
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1ccc(C(N)=O)cc1
InChIInChI=1S/C13H13N3O3/c1-7-10(11(13(18)19)16-15-7)6-8-2-4-9(5-3-8)12(14)17/h2-5H,6H2,1H3,(H2,14,17)(H,15,16)(H,18,19)
InChIKeyPSDYRQZCTLCMEF-UHFFFAOYSA-N
XLogP1.11
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid (CID 71458934) is 4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1Cc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is PSDYRQZCTLCMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-7-10(11(13(18)19)16-15-7)6-8-2-4-9(5-3-8)12(14)17/h2-5H,6H2,1H3,(H2,14,17)(H,15,16)(H,18,19).
What are the key properties of 4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 259.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carbamoylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 71458934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).