2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide

C29H26Cl2N4O3 — CID 46226305

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide
SMILESNC(=O)Cc1c(C(=O)N2CCC(O)(c3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H26Cl2N4O3/c30-21-12-10-19(11-13-21)27-22(18-25(32)36)26(33-35(27)24-9-5-4-8-23(24)31)28(37)34-16-14-29(38,15-17-34)20-6-2-1-3-7-20/h1-13,38H,14-18H2,(H2,32,36)
InChIKeyABBQSZMLKDIOOJ-UHFFFAOYSA-N
MW549.46 g/mol
LogP5.00
Rot. Bonds6

About 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide (PubChem CID 46226305) has the molecular formula C29H26Cl2N4O3 and a molecular weight of 549.46 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide
PubChem CID46226305
Molecular FormulaC29H26Cl2N4O3
Molecular Weight549.46 g/mol
Exact Mass548.14
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide
SMILESNC(=O)Cc1c(C(=O)N2CCC(O)(c3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H26Cl2N4O3/c30-21-12-10-19(11-13-21)27-22(18-25(32)36)26(33-35(27)24-9-5-4-8-23(24)31)28(37)34-16-14-29(38,15-17-34)20-6-2-1-3-7-20/h1-13,38H,14-18H2,(H2,32,36)
InChIKeyABBQSZMLKDIOOJ-UHFFFAOYSA-N
XLogP5.00
TPSA101.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.46
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide (CID 46226305) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide is NC(=O)Cc1c(C(=O)N2CCC(O)(c3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide?
The InChIKey is ABBQSZMLKDIOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N4O3/c30-21-12-10-19(11-13-21)27-22(18-25(32)36)26(33-35(27)24-9-5-4-8-23(24)31)28(37)34-16-14-29(38,15-17-34)20-6-2-1-3-7-20/h1-13,38H,14-18H2,(H2,32,36).
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide has a molecular weight of 549.46 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 46226305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).