1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea

C19H19ClN4O3 — CID 97248254

IUPAC1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1)N[C@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C19H19ClN4O3/c20-11-3-6-15(14(8-11)18(26)16-2-1-7-21-16)23-19(27)22-12-9-17(25)24(10-12)13-4-5-13/h1-3,6-8,12-13,21H,4-5,9-10H2,(H2,22,23,27)/t12-/m0/s1
InChIKeyGTSQQCUZNOMIFS-LBPRGKRZSA-N
MW386.84 g/mol
LogP2.78
Rot. Bonds5

About 1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea

1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea (PubChem CID 97248254) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is 1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea
PubChem CID97248254
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Name1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1)N[C@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C19H19ClN4O3/c20-11-3-6-15(14(8-11)18(26)16-2-1-7-21-16)23-19(27)22-12-9-17(25)24(10-12)13-4-5-13/h1-3,6-8,12-13,21H,4-5,9-10H2,(H2,22,23,27)/t12-/m0/s1
InChIKeyGTSQQCUZNOMIFS-LBPRGKRZSA-N
XLogP2.78
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)urea
CID 110747923
1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-phenylurea
CID 110747922
(2S)-2,6-diamino-N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]hexanamide
CID 50897796
5-chloro-2-(cyclopropylcarbamoylamino)benzoic acid
CID 61186634
N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-2-(dimethylamino)acetamide
CID 50897778
1-[(3R)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-3-(4-methoxy-2-methylphenyl)urea
CID 25386143
N-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-2-[(3R)-oxan-3-yl]acetamide
CID 99839578
1-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-(3,5-dimethylphenyl)urea
CID 95985241
1-(2,5-dichlorophenyl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7209063
1-[[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088004
1-(5-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970354
1-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2-fluorophenyl)urea
CID 7215893

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea (CID 97248254) is 1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea is O=C(Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1)N[C@H]1CC(=O)N(C2CC2)C1.
What is the InChIKey of 1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea?
The InChIKey is GTSQQCUZNOMIFS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c20-11-3-6-15(14(8-11)18(26)16-2-1-7-21-16)23-19(27)22-12-9-17(25)24(10-12)13-4-5-13/h1-3,6-8,12-13,21H,4-5,9-10H2,(H2,22,23,27)/t12-/m0/s1.
What are the key properties of 1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea?
1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea has a molecular weight of 386.84 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(1H-pyrrole-2-carbonyl)phenyl]-3-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 97248254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).