2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid

C12H13N3O3 — CID 82880586

IUPAC2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2cccn2C)c1C(=O)O
InChIInChI=1S/C12H13N3O3/c1-7-10(12(17)18)8(6-13-7)14-11(16)9-4-3-5-15(9)2/h3-6,13H,1-2H3,(H,14,16)(H,17,18)
InChIKeyNJRNYWRMLIRWSM-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.61
Rot. Bonds3

About 2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid

2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid (PubChem CID 82880586) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
PubChem CID82880586
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)c2cccn2C)c1C(=O)O
InChIInChI=1S/C12H13N3O3/c1-7-10(12(17)18)8(6-13-7)14-11(16)9-4-3-5-15(9)2/h3-6,13H,1-2H3,(H,14,16)(H,17,18)
InChIKeyNJRNYWRMLIRWSM-UHFFFAOYSA-N
XLogP1.61
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,6-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881245
2-methyl-4-(pyridine-4-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 82880507
4-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881165
2-methyl-4-(pyrimidine-5-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 102921653
4-fluoro-2-[(1-methylpyrrole-2-carbonyl)amino]benzoic acid
CID 28741909
4-[(3-bromopyridine-2-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 107517244
2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid
CID 82876120
2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid
CID 82881147
4-[[2-(methoxymethyl)benzoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82876405
4-[(5-acetamidothiophene-2-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82878012
4-[(2-hydroxy-5-iodobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 107731449
N-(4-iodophenyl)-1-methylpyrrole-2-carboxamide
CID 4791148

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid (CID 82880586) is 2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)c2cccn2C)c1C(=O)O.
What is the InChIKey of 2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
The InChIKey is NJRNYWRMLIRWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7-10(12(17)18)8(6-13-7)14-11(16)9-4-3-5-15(9)2/h3-6,13H,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid?
2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82880586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).