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

C28H27Cl2N3O2 — CID 11237520

IUPACN-[4-[2-acetyl-3-(2-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)CC1c1ccccc1Cl
InChIInChI=1S/C28H27Cl2N3O2/c1-17(2)27(20-8-12-21(29)13-9-20)28(35)31-22-14-10-19(11-15-22)25-16-26(33(32-25)18(3)34)23-6-4-5-7-24(23)30/h4-15,17,26-27H,16H2,1-3H3,(H,31,35)
InChIKeyNKWSARBOTQTSHZ-UHFFFAOYSA-N
MW508.45 g/mol
LogP7.07
Rot. Bonds6

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

N-[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide (PubChem CID 11237520) has the molecular formula C28H27Cl2N3O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
PubChem CID11237520
Molecular FormulaC28H27Cl2N3O2
Molecular Weight508.45 g/mol
Exact Mass507.15
IUPAC NameN-[4-[2-acetyl-3-(2-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)CC1c1ccccc1Cl
InChIInChI=1S/C28H27Cl2N3O2/c1-17(2)27(20-8-12-21(29)13-9-20)28(35)31-22-14-10-19(11-15-22)25-16-26(33(32-25)18(3)34)23-6-4-5-7-24(23)30/h4-15,17,26-27H,16H2,1-3H3,(H,31,35)
InChIKeyNKWSARBOTQTSHZ-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The IUPAC name of N-[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide (CID 11237520) is N-[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The canonical SMILES for N-[4-[2-acetyl-3-(2-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)CC1c1ccccc1Cl.
What is the InChIKey of N-[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The InChIKey is NKWSARBOTQTSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O2/c1-17(2)27(20-8-12-21(29)13-9-20)28(35)31-22-14-10-19(11-15-22)25-16-26(33(32-25)18(3)34)23-6-4-5-7-24(23)30/h4-15,17,26-27H,16H2,1-3H3,(H,31,35).
What are the key properties of N-[4-[2-acetyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
N-[4-[2-acetyl-3-(2-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-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide is sourced from PubChem (CID 11237520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).