2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

C17H18N6O3 — CID 19487684

IUPAC2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccccc1Cn1cnc(NC(=O)c2ccnn2C(C)C(=O)O)n1
InChIInChI=1S/C17H18N6O3/c1-11-5-3-4-6-13(11)9-22-10-18-17(21-22)20-15(24)14-7-8-19-23(14)12(2)16(25)26/h3-8,10,12H,9H2,1-2H3,(H,25,26)(H,20,21,24)
InChIKeyRCMRZNXGLODOLO-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.73
Rot. Bonds6

About 2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid

2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19487684) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19487684
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccccc1Cn1cnc(NC(=O)c2ccnn2C(C)C(=O)O)n1
InChIInChI=1S/C17H18N6O3/c1-11-5-3-4-6-13(11)9-22-10-18-17(21-22)20-15(24)14-7-8-19-23(14)12(2)16(25)26/h3-8,10,12H,9H2,1-2H3,(H,25,26)(H,20,21,24)
InChIKeyRCMRZNXGLODOLO-UHFFFAOYSA-N
XLogP1.73
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487691
2-[5-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485826
2-[5-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487690
2-[5-[[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485905
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19539503
2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19539200
2-(4-chloropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19524998
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19468092
2-(difluoromethyl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19506896
2-[5-[(1,3-dimethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487828
N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518422
1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502263

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19487684) is 2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is Cc1ccccc1Cn1cnc(NC(=O)c2ccnn2C(C)C(=O)O)n1.
What is the InChIKey of 2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is RCMRZNXGLODOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-11-5-3-4-6-13(11)9-22-10-18-17(21-22)20-15(24)14-7-8-19-23(14)12(2)16(25)26/h3-8,10,12H,9H2,1-2H3,(H,25,26)(H,20,21,24).
What are the key properties of 2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 354.37 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19487684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).