2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid

C18H16N4O3 — CID 110097483

IUPAC2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid
SMILESCn1cc(C(=O)NCc2ccc(-c3ccccc3C(=O)O)cn2)cn1
InChIInChI=1S/C18H16N4O3/c1-22-11-13(9-21-22)17(23)20-10-14-7-6-12(8-19-14)15-4-2-3-5-16(15)18(24)25/h2-9,11H,10H2,1H3,(H,20,23)(H,24,25)
InChIKeyWEIQYBYPMIQIDB-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.11
Rot. Bonds5

About 2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid

2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid (PubChem CID 110097483) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is 2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid
PubChem CID110097483
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid
SMILESCn1cc(C(=O)NCc2ccc(-c3ccccc3C(=O)O)cn2)cn1
InChIInChI=1S/C18H16N4O3/c1-22-11-13(9-21-22)17(23)20-10-14-7-6-12(8-19-14)15-4-2-3-5-16(15)18(24)25/h2-9,11H,10H2,1H3,(H,20,23)(H,24,25)
InChIKeyWEIQYBYPMIQIDB-UHFFFAOYSA-N
XLogP2.11
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 ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-[(pyridine-4-carbonylamino)methyl]-3-pyridinyl]benzoic acid
CID 110097479
2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
CID 110098584
1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 35534129
2-[6-[(pyridin-2-ylamino)methyl]-3-pyridinyl]benzoic acid
CID 155983217
1-methyl-N-phenacylpyrazole-4-carboxamide
CID 64991757
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
N-[4-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide;2-[4-(trifluoromethyl)phenyl]benzoic acid
CID 86591518
N-benzyl-6-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 3916665
N-(2-hydroxy-2-phenylpropyl)-1-methylpyrazole-4-carboxamide
CID 111335084
2-[6-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]-3-pyridinyl]benzoic acid
CID 18700780
1-methyl-N-(3-methyl-2-phenylbutyl)pyrazole-4-carboxamide
CID 86981269
N-[(2,4-dimethylphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 86925542

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid?
The IUPAC name of 2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid (CID 110097483) is 2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid.
What is the SMILES notation for 2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid?
The canonical SMILES for 2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid is Cn1cc(C(=O)NCc2ccc(-c3ccccc3C(=O)O)cn2)cn1.
What is the InChIKey of 2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid?
The InChIKey is WEIQYBYPMIQIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-22-11-13(9-21-22)17(23)20-10-14-7-6-12(8-19-14)15-4-2-3-5-16(15)18(24)25/h2-9,11H,10H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid?
2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid has a molecular weight of 336.35 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1-methylpyrazole-4-carbonyl)amino]methyl]-3-pyridinyl]benzoic acid is sourced from PubChem (CID 110097483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).