2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C21H22ClN3O — CID 86892560

IUPAC2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(CNC1(c2ccc(Cl)cc2)CCC1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C21H22ClN3O/c22-18-9-7-17(8-10-18)21(12-4-13-21)23-15-20(26)25-14-11-19(24-25)16-5-2-1-3-6-16/h1-3,5-10,23H,4,11-15H2
InChIKeyZYQWVVDZIGCQFR-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.95
Rot. Bonds5

About 2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 86892560) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID86892560
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(CNC1(c2ccc(Cl)cc2)CCC1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C21H22ClN3O/c22-18-9-7-17(8-10-18)21(12-4-13-21)23-15-20(26)25-14-11-19(24-25)16-5-2-1-3-6-16/h1-3,5-10,23H,4,11-15H2
InChIKeyZYQWVVDZIGCQFR-UHFFFAOYSA-N
XLogP3.95
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 86892560) is 2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is O=C(CNC1(c2ccc(Cl)cc2)CCC1)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is ZYQWVVDZIGCQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c22-18-9-7-17(8-10-18)21(12-4-13-21)23-15-20(26)25-14-11-19(24-25)16-5-2-1-3-6-16/h1-3,5-10,23H,4,11-15H2.
What are the key properties of 2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 367.88 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)cyclobutyl]amino]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 86892560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).