4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide

C19H19N5O3 — CID 47057941

IUPAC4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)Nc2cccc(NC(=O)CCn3ccnc3)c2)c1
InChIInChI=1S/C19H19N5O3/c1-13(25)14-9-17(21-11-14)19(27)23-16-4-2-3-15(10-16)22-18(26)5-7-24-8-6-20-12-24/h2-4,6,8-12,21H,5,7H2,1H3,(H,22,26)(H,23,27)
InChIKeyQIARSTTXOFZAQL-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.69
Rot. Bonds7

About 4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide

4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 47057941) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide
PubChem CID47057941
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)c1c[nH]c(C(=O)Nc2cccc(NC(=O)CCn3ccnc3)c2)c1
InChIInChI=1S/C19H19N5O3/c1-13(25)14-9-17(21-11-14)19(27)23-16-4-2-3-15(10-16)22-18(26)5-7-24-8-6-20-12-24/h2-4,6,8-12,21H,5,7H2,1H3,(H,22,26)(H,23,27)
InChIKeyQIARSTTXOFZAQL-UHFFFAOYSA-N
XLogP2.69
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
N-[3-(butanoylamino)phenyl]-4-(imidazol-1-ylmethyl)benzamide
CID 87041023
N-cyclohexyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 47068944
methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
CID 55983857
3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid
CID 76907421
N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
CID 119505500
N-(3-acetylphenyl)-4-(imidazol-1-ylmethyl)benzamide
CID 43924465
4-acetyl-N-(3-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 9072337
methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
CID 55985393
N-cyclohexyl-N-ethyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124293
N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55985510
(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363020

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide (CID 47057941) is 4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide is CC(=O)c1c[nH]c(C(=O)Nc2cccc(NC(=O)CCn3ccnc3)c2)c1.
What is the InChIKey of 4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is QIARSTTXOFZAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-13(25)14-9-17(21-11-14)19(27)23-16-4-2-3-15(10-16)22-18(26)5-7-24-8-6-20-12-24/h2-4,6,8-12,21H,5,7H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide?
4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 365.39 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 47057941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).