2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid

C12H15N5O3 — CID 82881314

IUPAC2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2n[nH]c(C(C)C)n2)c1C(=O)O
InChIInChI=1S/C12H15N5O3/c1-5(2)9-15-10(17-16-9)11(18)14-7-4-13-6(3)8(7)12(19)20/h4-5,13H,1-3H3,(H,14,18)(H,19,20)(H,15,16,17)
InChIKeyPXPMNWBYGROMKG-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.52
Rot. Bonds4

About 2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid

2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid (PubChem CID 82881314) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
PubChem CID82881314
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2n[nH]c(C(C)C)n2)c1C(=O)O
InChIInChI=1S/C12H15N5O3/c1-5(2)9-15-10(17-16-9)11(18)14-7-4-13-6(3)8(7)12(19)20/h4-5,13H,1-3H3,(H,14,18)(H,19,20)(H,15,16,17)
InChIKeyPXPMNWBYGROMKG-UHFFFAOYSA-N
XLogP1.52
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid with MolForge

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Related Compounds

4-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881484
N-(4-hydroxy-2,5-dimethylphenyl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 106954626
3-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 104740309
2-methyl-4-(pyridine-4-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 82880507
2-methyl-4-(pyrimidine-5-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 102921653
N-(6-oxo-1H-pyridazin-3-yl)-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 116787480
4-[(2,6-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881245
N-[2-(2-methoxyethyl)phenyl]-5-propan-2-yl-1H-1,2,4-triazole-3-carboxamide
CID 102907598
4-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881165
2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid
CID 82876120
2-[5-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-2-pyridinyl]acetic acid
CID 107338905
4-[(4-ethyl-5-methylthiophene-2-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880510

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid (CID 82881314) is 2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)c2n[nH]c(C(C)C)n2)c1C(=O)O.
What is the InChIKey of 2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The InChIKey is PXPMNWBYGROMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-5(2)9-15-10(17-16-9)11(18)14-7-4-13-6(3)8(7)12(19)20/h4-5,13H,1-3H3,(H,14,18)(H,19,20)(H,15,16,17).
What are the key properties of 2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-propan-2-yl-1H-1,2,4-triazole-3-carbonyl)amino]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82881314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).