1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C16H16N6O3 — CID 19506267

IUPAC1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCC(C(=O)Nc1ncn(Cc2ccccc2)n1)n1ccc(C(=O)O)n1
InChIInChI=1S/C16H16N6O3/c1-11(22-8-7-13(19-22)15(24)25)14(23)18-16-17-10-21(20-16)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3,(H,24,25)(H,18,20,23)
InChIKeyPIGQYODKQVPOGZ-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.42
Rot. Bonds6

About 1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19506267) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19506267
Molecular FormulaC16H16N6O3
Molecular Weight340.34 g/mol
Exact Mass340.13
IUPAC Name1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCC(C(=O)Nc1ncn(Cc2ccccc2)n1)n1ccc(C(=O)O)n1
InChIInChI=1S/C16H16N6O3/c1-11(22-8-7-13(19-22)15(24)25)14(23)18-16-17-10-21(20-16)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3,(H,24,25)(H,18,20,23)
InChIKeyPIGQYODKQVPOGZ-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506262
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538593
(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide
CID 94221424
1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506189
1-[1-[[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19470922
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-phenylphenoxy)propanamide
CID 55855875
2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487691
2-(4-chloropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19538559
2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide
CID 56823510
(2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide
CID 95597485
1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506246
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19533480

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19506267) is 1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is CC(C(=O)Nc1ncn(Cc2ccccc2)n1)n1ccc(C(=O)O)n1.
What is the InChIKey of 1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is PIGQYODKQVPOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-11(22-8-7-13(19-22)15(24)25)14(23)18-16-17-10-21(20-16)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3,(H,24,25)(H,18,20,23).
What are the key properties of 1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 340.34 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19506267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).