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

C28H28ClN3O3 — CID 11237172

IUPACN-[4-[2-acetyl-3-(4-hydroxyphenyl)-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(O)cc1
InChIInChI=1S/C28H28ClN3O3/c1-17(2)27(21-4-10-22(29)11-5-21)28(35)30-23-12-6-19(7-13-23)25-16-26(32(31-25)18(3)33)20-8-14-24(34)15-9-20/h4-15,17,26-27,34H,16H2,1-3H3,(H,30,35)
InChIKeyXINXZOONWTVPJJ-UHFFFAOYSA-N
MW490.00 g/mol
LogP6.12
Rot. Bonds6

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

N-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide (PubChem CID 11237172) has the molecular formula C28H28ClN3O3 and a molecular weight of 490.00 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
PubChem CID11237172
Molecular FormulaC28H28ClN3O3
Molecular Weight490.00 g/mol
Exact Mass489.18
IUPAC NameN-[4-[2-acetyl-3-(4-hydroxyphenyl)-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(O)cc1
InChIInChI=1S/C28H28ClN3O3/c1-17(2)27(21-4-10-22(29)11-5-21)28(35)30-23-12-6-19(7-13-23)25-16-26(32(31-25)18(3)33)20-8-14-24(34)15-9-20/h4-15,17,26-27,34H,16H2,1-3H3,(H,30,35)
InChIKeyXINXZOONWTVPJJ-UHFFFAOYSA-N
XLogP6.12
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.00
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The IUPAC name of N-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide (CID 11237172) is N-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The canonical SMILES for N-[4-[2-acetyl-3-(4-hydroxyphenyl)-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(O)cc1.
What is the InChIKey of N-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The InChIKey is XINXZOONWTVPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O3/c1-17(2)27(21-4-10-22(29)11-5-21)28(35)30-23-12-6-19(7-13-23)25-16-26(32(31-25)18(3)33)20-8-14-24(34)15-9-20/h4-15,17,26-27,34H,16H2,1-3H3,(H,30,35).
What are the key properties of N-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
N-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide has a molecular weight of 490.00 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide is sourced from PubChem (CID 11237172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).