1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea

C17H19ClN4O2 — CID 97092982

IUPAC1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea
SMILESCC(=O)N1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2-n2cccc2)C1
InChIInChI=1S/C17H19ClN4O2/c1-12(23)22-9-6-14(11-22)19-17(24)20-15-5-4-13(18)10-16(15)21-7-2-3-8-21/h2-5,7-8,10,14H,6,9,11H2,1H3,(H2,19,20,24)/t14-/m1/s1
InChIKeyIBTKRUJFTISOCH-CQSZACIVSA-N
MW346.82 g/mol
LogP2.87
Rot. Bonds3

About 1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea

1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea (PubChem CID 97092982) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is 1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea
PubChem CID97092982
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea
SMILESCC(=O)N1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2-n2cccc2)C1
InChIInChI=1S/C17H19ClN4O2/c1-12(23)22-9-6-14(11-22)19-17(24)20-15-5-4-13(18)10-16(15)21-7-2-3-8-21/h2-5,7-8,10,14H,6,9,11H2,1H3,(H2,19,20,24)/t14-/m1/s1
InChIKeyIBTKRUJFTISOCH-CQSZACIVSA-N
XLogP2.87
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-anilino-N-(4-chloro-2-pyrrol-1-ylphenyl)pyrrolidine-1-carboxamide
CID 99806472
(3S)-N-(4-chloro-2-pyrrol-1-ylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111474822
1-(1-acetylpyrrolidin-3-yl)-3-(4-chlorophenyl)urea
CID 110874676
1-(4-chloro-2-pyrrol-1-ylphenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111474823
1-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea
CID 110874683
N-(4-chloro-2-pyrrol-1-ylphenyl)pentanamide
CID 56530685
5-chloro-2-(cyclopropylcarbamoylamino)benzoic acid
CID 61186634
1-(5-chloro-2-pyridinyl)-N-(4-chloro-2-pyrrol-1-ylphenyl)piperidine-4-carboxamide
CID 56582300
1-[4-[2-(2,4-dichlorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43222996
1-(2,5-dichlorophenyl)-3-[1-(3-methylbutanoyl)piperidin-4-yl]urea
CID 47090143
N-(1-acetylpyrrolidin-3-yl)acetamide
CID 21285269
1-(2-amino-4-chlorophenyl)-3-cyclohexylurea
CID 16771427

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea?
The IUPAC name of 1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea (CID 97092982) is 1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea.
What is the SMILES notation for 1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea?
The canonical SMILES for 1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea is CC(=O)N1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2-n2cccc2)C1.
What is the InChIKey of 1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea?
The InChIKey is IBTKRUJFTISOCH-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c1-12(23)22-9-6-14(11-22)19-17(24)20-15-5-4-13(18)10-16(15)21-7-2-3-8-21/h2-5,7-8,10,14H,6,9,11H2,1H3,(H2,19,20,24)/t14-/m1/s1.
What are the key properties of 1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea?
1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea has a molecular weight of 346.82 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-acetylpyrrolidin-3-yl]-3-(4-chloro-2-pyrrol-1-ylphenyl)urea is sourced from PubChem (CID 97092982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).