[5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone

C22H20ClN3O2 — CID 135008436

IUPAC[5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCCC1
InChIInChI=1S/C22H20ClN3O2/c23-16-10-8-14(9-11-16)17-18(22(28)26-12-4-5-13-26)21(24)25-19(17)20(27)15-6-2-1-3-7-15/h1-3,6-11,25H,4-5,12-13,24H2
InChIKeyRECXTZVHUDFHRY-UHFFFAOYSA-N
MW393.87 g/mol
LogP4.38
Rot. Bonds4

About [5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone

[5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone (PubChem CID 135008436) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is [5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone
PubChem CID135008436
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name[5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone
SMILESNc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCCC1
InChIInChI=1S/C22H20ClN3O2/c23-16-10-8-14(9-11-16)17-18(22(28)26-12-4-5-13-26)21(24)25-19(17)20(27)15-6-2-1-3-7-15/h1-3,6-11,25H,4-5,12-13,24H2
InChIKeyRECXTZVHUDFHRY-UHFFFAOYSA-N
XLogP4.38
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-Benzoyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136219305
6-Benzoyl-5-(3-chlorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136239337
6-Benzoyl-5-(3-iodophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136244577
6-Benzoyl-2-methyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136951107
6-Benzoyl-5-(3-chlorophenyl)-2-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136951110
5-acetyl-N-[(4-chlorophenyl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 16017721
(5-amino-4-(3,4-dichlorobenzoyl)-3-(2,4-dichlorophenyl)-1H-pyrrol-2-yl)(phenyl)methanone
CID 53299922
2-amino-4,5-bis(4-chlorophenyl)-N-cyclopropyl-1H-pyrrole-3-carboxamide
CID 71658481
6-Benzoyl-5-(3-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 136219306
6-Benzoyl-2-pentyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137226373
6-Benzoyl-2-hexyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137226386
6-Benzoyl-2-heptyl-5-phenyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137226387

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone?
The IUPAC name of [5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone (CID 135008436) is [5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone.
What is the SMILES notation for [5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone?
The canonical SMILES for [5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone is Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2)c1C(=O)N1CCCC1.
What is the InChIKey of [5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone?
The InChIKey is RECXTZVHUDFHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-16-10-8-14(9-11-16)17-18(22(28)26-12-4-5-13-26)21(24)25-19(17)20(27)15-6-2-1-3-7-15/h1-3,6-11,25H,4-5,12-13,24H2.
What are the key properties of [5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone?
[5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone has a molecular weight of 393.87 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-chlorophenyl)-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]-phenylmethanone is sourced from PubChem (CID 135008436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).