3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid

C18H16N4O3 — CID 108745436

IUPAC3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid
SMILESCc1c(C(=O)NCc2cccc(C(=O)O)c2)cnn1-c1ccccn1
InChIInChI=1S/C18H16N4O3/c1-12-15(11-21-22(12)16-7-2-3-8-19-16)17(23)20-10-13-5-4-6-14(9-13)18(24)25/h2-9,11H,10H2,1H3,(H,20,23)(H,24,25)
InChIKeyQAQLSVMFZQEVCE-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.20
Rot. Bonds5

About 3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid

3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid (PubChem CID 108745436) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid
PubChem CID108745436
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid
SMILESCc1c(C(=O)NCc2cccc(C(=O)O)c2)cnn1-c1ccccn1
InChIInChI=1S/C18H16N4O3/c1-12-15(11-21-22(12)16-7-2-3-8-19-16)17(23)20-10-13-5-4-6-14(9-13)18(24)25/h2-9,11H,10H2,1H3,(H,20,23)(H,24,25)
InChIKeyQAQLSVMFZQEVCE-UHFFFAOYSA-N
XLogP2.20
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid
CID 108793390
N-[[4-(methanesulfonamidomethyl)-2-pyridinyl]methyl]-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 157015006
5-methyl-1-pyridin-2-ylpyrazole-4-carbohydrazide
CID 10998462
N-(2-aminoethyl)-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 108793385
2-[[2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]acetyl]amino]acetic acid
CID 108793421
N-(3-ethylphenyl)-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 15944134
N-[(3-fluorophenyl)methyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 94048318
N-tert-butyl-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 47166966
N-(2-hydroxy-2,3-dimethylbutyl)-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 111484404
5-methyl-N-octyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 108793376
3-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]benzoic acid
CID 82808720
N-butan-2-yl-5-methyl-1-pyridin-2-ylpyrazole-4-carboxamide
CID 108793345

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid (CID 108745436) is 3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid is Cc1c(C(=O)NCc2cccc(C(=O)O)c2)cnn1-c1ccccn1.
What is the InChIKey of 3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid?
The InChIKey is QAQLSVMFZQEVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-12-15(11-21-22(12)16-7-2-3-8-19-16)17(23)20-10-13-5-4-6-14(9-13)18(24)25/h2-9,11H,10H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid?
3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]methyl]benzoic acid is sourced from PubChem (CID 108745436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).