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

C29H25Cl2N3O4 — CID 67265364

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(C(=O)N2CCC(O)(c3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H25Cl2N3O4/c30-21-12-10-19(11-13-21)27-22(18-25(35)36)26(32-34(27)24-9-5-4-8-23(24)31)28(37)33-16-14-29(38,15-17-33)20-6-2-1-3-7-20/h1-13,38H,14-18H2,(H,35,36)
InChIKeyCUSWZEOOVAYIIR-UHFFFAOYSA-N
MW550.44 g/mol
LogP5.60
Rot. Bonds6

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

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid (PubChem CID 67265364) has the molecular formula C29H25Cl2N3O4 and a molecular weight of 550.44 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid
PubChem CID67265364
Molecular FormulaC29H25Cl2N3O4
Molecular Weight550.44 g/mol
Exact Mass549.12
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(C(=O)N2CCC(O)(c3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H25Cl2N3O4/c30-21-12-10-19(11-13-21)27-22(18-25(35)36)26(32-34(27)24-9-5-4-8-23(24)31)28(37)33-16-14-29(38,15-17-33)20-6-2-1-3-7-20/h1-13,38H,14-18H2,(H,35,36)
InChIKeyCUSWZEOOVAYIIR-UHFFFAOYSA-N
XLogP5.60
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 55.60
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]acetic acid?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid (CID 67265364) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid is O=C(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]acetic acid?
The InChIKey is CUSWZEOOVAYIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N3O4/c30-21-12-10-19(11-13-21)27-22(18-25(35)36)26(32-34(27)24-9-5-4-8-23(24)31)28(37)33-16-14-29(38,15-17-33)20-6-2-1-3-7-20/h1-13,38H,14-18H2,(H,35,36).
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid has a molecular weight of 550.44 g/mol, XLogP of 5.60, 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]acetic acid is sourced from PubChem (CID 67265364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).