4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid

C15H17N3O3 — CID 60978715

IUPAC4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
SMILESCc1c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)cnn1C
InChIInChI=1S/C15H17N3O3/c1-10-13(8-16-18(10)3)14(19)17(2)9-11-4-6-12(7-5-11)15(20)21/h4-8H,9H2,1-3H3,(H,20,21)
InChIKeyDLVOTQWTIJMFGV-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.70
Rot. Bonds4

About 4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid

4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid (PubChem CID 60978715) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
PubChem CID60978715
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
SMILESCc1c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)cnn1C
InChIInChI=1S/C15H17N3O3/c1-10-13(8-16-18(10)3)14(19)17(2)9-11-4-6-12(7-5-11)15(20)21/h4-8H,9H2,1-3H3,(H,20,21)
InChIKeyDLVOTQWTIJMFGV-UHFFFAOYSA-N
XLogP1.70
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-N,1,5-trimethylpyrazole-4-carboxamide
CID 60922468
N-(2-hydroxypropyl)-N,1,5-trimethylpyrazole-4-carboxamide
CID 62333069
5-amino-N-[(4-fluorophenyl)methyl]-N,1-dimethylpyrazole-4-carboxamide
CID 115330494
N-(5-bromopentyl)-N,1,5-trimethylpyrazole-4-carboxamide
CID 107206006
4-[[(3,5-dimethyl-1-propylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid
CID 75497734
N-[[4-(dimethylamino)phenyl]methyl]-N,1-dimethyl-5-phenylpyrazole-4-carboxamide
CID 166198818
4-[[(2,5-dimethyl-1,3-thiazole-4-carbonyl)-methylamino]methyl]benzoic acid
CID 120523750
2-[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoic acid
CID 62817198
N,5-dimethyl-1-pentan-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 71909128
N-[(4-ethylphenyl)methyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 38045932
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624595
4-[[methyl-(2-methylsulfanylbenzoyl)amino]methyl]benzoic acid
CID 167984259

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid (CID 60978715) is 4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid is Cc1c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)cnn1C.
What is the InChIKey of 4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid?
The InChIKey is DLVOTQWTIJMFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10-13(8-16-18(10)3)14(19)17(2)9-11-4-6-12(7-5-11)15(20)21/h4-8H,9H2,1-3H3,(H,20,21).
What are the key properties of 4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid?
4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 60978715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).