4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid

C17H16N4O3 — CID 100634698

IUPAC4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid
SMILESCn1ncc(C(=O)NCc2ccc(C(=O)O)cc2)c1-n1cccc1
InChIInChI=1S/C17H16N4O3/c1-20-16(21-8-2-3-9-21)14(11-19-20)15(22)18-10-12-4-6-13(7-5-12)17(23)24/h2-9,11H,10H2,1H3,(H,18,22)(H,23,24)
InChIKeyCKQVRXUREFNWDY-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.84
Rot. Bonds5

About 4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid

4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid (PubChem CID 100634698) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid
PubChem CID100634698
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid
SMILESCn1ncc(C(=O)NCc2ccc(C(=O)O)cc2)c1-n1cccc1
InChIInChI=1S/C17H16N4O3/c1-20-16(21-8-2-3-9-21)14(11-19-20)15(22)18-10-12-4-6-13(7-5-12)17(23)24/h2-9,11H,10H2,1H3,(H,18,22)(H,23,24)
InChIKeyCKQVRXUREFNWDY-UHFFFAOYSA-N
XLogP1.84
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-[(4-phenoxyphenyl)methyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 60618949
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 86822466
N-(4-hydroxy-2,2-dimethylbutyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 103772991
N-(4-acetylphenyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 51053385
3-methyl-3-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]butanoic acid
CID 64671878
5-amino-N-benzyl-1-methylpyrazole-4-carboxamide
CID 13174826
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38094875
1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 39888789
(2R)-2-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 54991451
N-benzyl-1-(2-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 46585795
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 100906182
4-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid
CID 108793390

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid (CID 100634698) is 4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid is Cn1ncc(C(=O)NCc2ccc(C(=O)O)cc2)c1-n1cccc1.
What is the InChIKey of 4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid?
The InChIKey is CKQVRXUREFNWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-20-16(21-8-2-3-9-21)14(11-19-20)15(22)18-10-12-4-6-13(7-5-12)17(23)24/h2-9,11H,10H2,1H3,(H,18,22)(H,23,24).
What are the key properties of 4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid?
4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid has a molecular weight of 324.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 100634698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).