2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid

C15H12N2O3 — CID 82881147

IUPAC2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)C#Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C15H12N2O3/c1-10-14(15(19)20)12(9-16-10)17-13(18)8-7-11-5-3-2-4-6-11/h2-6,9,16H,1H3,(H,17,18)(H,19,20)
InChIKeyPBUUHNQPWJJBRL-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.01
Rot. Bonds2

About 2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid

2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid (PubChem CID 82881147) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid
PubChem CID82881147
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)C#Cc2ccccc2)c1C(=O)O
InChIInChI=1S/C15H12N2O3/c1-10-14(15(19)20)12(9-16-10)17-13(18)8-7-11-5-3-2-4-6-11/h2-6,9,16H,1H3,(H,17,18)(H,19,20)
InChIKeyPBUUHNQPWJJBRL-UHFFFAOYSA-N
XLogP2.01
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-dichlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881245
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82877147
4-[[2-(2-hydroxyphenoxy)acetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82875969
N-(6-chloro-2-methyl-3-pyridinyl)-3-phenylprop-2-ynamide
CID 107300958
4-[[2-(methoxymethyl)benzoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82876405
2-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-3-carboxylic acid
CID 82880586
2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid
CID 62534943
N-(2-aminophenyl)-3-phenylprop-2-ynamide
CID 43600037
2-methyl-4-[[2-(4-methylphenyl)acetyl]amino]-1H-pyrrole-3-carboxylic acid
CID 82880342
2-methyl-4-(pyridine-4-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 82880507
methyl 2-(3-phenylprop-2-ynoylamino)benzoate
CID 6467561
4-[[2-(3-hydroxyphenyl)acetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82880268

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid (CID 82881147) is 2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)C#Cc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid?
The InChIKey is PBUUHNQPWJJBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-10-14(15(19)20)12(9-16-10)17-13(18)8-7-11-5-3-2-4-6-11/h2-6,9,16H,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid?
2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-phenylprop-2-ynoylamino)-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82881147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).