1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

C16H16N6O3 — CID 19502263

IUPAC1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1ccccc1Cn1cnc(NC(=O)Cn2ccc(C(=O)O)n2)n1
InChIInChI=1S/C16H16N6O3/c1-11-4-2-3-5-12(11)8-22-10-17-16(20-22)18-14(23)9-21-7-6-13(19-21)15(24)25/h2-7,10H,8-9H2,1H3,(H,24,25)(H,18,20,23)
InChIKeyLNHJUVUNOHKHKS-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.17
Rot. Bonds6

About 1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid

1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19502263) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19502263
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESCc1ccccc1Cn1cnc(NC(=O)Cn2ccc(C(=O)O)n2)n1
InChIInChI=1S/C16H16N6O3/c1-11-4-2-3-5-12(11)8-22-10-17-16(20-22)18-14(23)9-21-7-6-13(19-21)15(24)25/h2-7,10H,8-9H2,1H3,(H,24,25)(H,18,20,23)
InChIKeyLNHJUVUNOHKHKS-UHFFFAOYSA-N
XLogP1.17
TPSA114.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502079
1-[2-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502265
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502091
2-(4-chloropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19524998
1-[(2-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19265271
N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 19509200
1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506267
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-bromo-3-methylpyrazol-1-yl)acetamide
CID 19517285
1-[2-[[1-(2-chlorophenyl)-2-methylpropan-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 146133089
2-[5-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487684
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19275429
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19516666

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19502263) is 1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is Cc1ccccc1Cn1cnc(NC(=O)Cn2ccc(C(=O)O)n2)n1.
What is the InChIKey of 1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is LNHJUVUNOHKHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-11-4-2-3-5-12(11)8-22-10-17-16(20-22)18-14(23)9-21-7-6-13(19-21)15(24)25/h2-7,10H,8-9H2,1H3,(H,24,25)(H,18,20,23).
What are the key properties of 1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid?
1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19502263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).