N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide

C28H27Cl2N3O2 — CID 11443570

IUPACN-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCC(=O)N1N=C(c2ccc(NC(=O)C(c3ccc(Cl)cc3)C(C)C)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2N3O2/c1-17(2)27(21-6-12-23(30)13-7-21)28(35)31-24-14-8-19(9-15-24)25-16-26(33(32-25)18(3)34)20-4-10-22(29)11-5-20/h4-15,17,26-27H,16H2,1-3H3,(H,31,35)
InChIKeyPRPMHLQBTWDQPG-UHFFFAOYSA-N
MW508.45 g/mol
LogP7.07
Rot. Bonds6

About N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide

N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide (PubChem CID 11443570) has the molecular formula C28H27Cl2N3O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
PubChem CID11443570
Molecular FormulaC28H27Cl2N3O2
Molecular Weight508.45 g/mol
Exact Mass507.15
IUPAC NameN-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCC(=O)N1N=C(c2ccc(NC(=O)C(c3ccc(Cl)cc3)C(C)C)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C28H27Cl2N3O2/c1-17(2)27(21-6-12-23(30)13-7-21)28(35)31-24-14-8-19(9-15-24)25-16-26(33(32-25)18(3)34)20-4-10-22(29)11-5-20/h4-15,17,26-27H,16H2,1-3H3,(H,31,35)
InChIKeyPRPMHLQBTWDQPG-UHFFFAOYSA-N
XLogP7.07
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 11237520
N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
CID 11283776
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 163544555
1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 139086729
1-[5-(4-chlorophenyl)-3-(4-methoxy-3-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71722284
N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
CID 10770059
N-[4-[(3S)-5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]acetamide
CID 40539104
N,5-bis(4-chlorophenyl)-3-(1-methylpyrazol-4-yl)-3,4-dihydropyrazole-2-carboxamide
CID 67843236
N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663990
1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135453059
5-(4-chlorophenyl)-3-(furan-2-yl)-N-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 134087358

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The IUPAC name of N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide (CID 11443570) is N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The canonical SMILES for N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide is CC(=O)N1N=C(c2ccc(NC(=O)C(c3ccc(Cl)cc3)C(C)C)cc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The InChIKey is PRPMHLQBTWDQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O2/c1-17(2)27(21-6-12-23(30)13-7-21)28(35)31-24-14-8-19(9-15-24)25-16-26(33(32-25)18(3)34)20-4-10-22(29)11-5-20/h4-15,17,26-27H,16H2,1-3H3,(H,31,35).
What are the key properties of N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide has a molecular weight of 508.45 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide is sourced from PubChem (CID 11443570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).