N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

C23H21ClN4O2 — CID 56530291

IUPACN-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(Cl)cc1-n1cccc1
InChIInChI=1S/C23H21ClN4O2/c24-18-8-9-20(21(16-18)27-13-4-5-14-27)25-22(29)10-11-23(30)28-15-12-19(26-28)17-6-2-1-3-7-17/h1-9,13-14,16H,10-12,15H2,(H,25,29)
InChIKeyZOEOTDJDLPJWRR-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.49
Rot. Bonds6

About N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide

N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (PubChem CID 56530291) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
PubChem CID56530291
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC NameN-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
SMILESO=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(Cl)cc1-n1cccc1
InChIInChI=1S/C23H21ClN4O2/c24-18-8-9-20(21(16-18)27-13-4-5-14-27)25-22(29)10-11-23(30)28-15-12-19(26-28)17-6-2-1-3-7-17/h1-9,13-14,16H,10-12,15H2,(H,25,29)
InChIKeyZOEOTDJDLPJWRR-UHFFFAOYSA-N
XLogP4.49
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloro-4-methylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 25481606
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(3-pyrrol-1-ylphenyl)butanamide
CID 55572353
N-[(3-chlorophenyl)methyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 17445323
N-(4-anilinophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 18292961
N-(2,5-dimethoxyphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 31305972
N-(4-chloro-2-pyrrol-1-ylphenyl)-2-phenylacetamide
CID 56582364
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55347481
N-(4-chloro-2-pyrrol-1-ylphenyl)pentanamide
CID 56530685
N-cyclopropyl-2-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]benzamide
CID 30656166
4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)-N-(2-propoxyphenyl)butanamide
CID 30236494
1-[[4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoyl]amino]-3-phenylthiourea
CID 24644050
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanoate
CID 55467936

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The IUPAC name of N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide (CID 56530291) is N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide.
What is the SMILES notation for N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The canonical SMILES for N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(Cl)cc1-n1cccc1.
What is the InChIKey of N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
The InChIKey is ZOEOTDJDLPJWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c24-18-8-9-20(21(16-18)27-13-4-5-14-27)25-22(29)10-11-23(30)28-15-12-19(26-28)17-6-2-1-3-7-17/h1-9,13-14,16H,10-12,15H2,(H,25,29).
What are the key properties of N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide?
N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide has a molecular weight of 420.90 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-pyrrol-1-ylphenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide is sourced from PubChem (CID 56530291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).