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

C29H24Cl3N3O4 — CID 67264985

IUPAC2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl3N3O4/c30-19-7-5-18(6-8-19)28-23(17-26(36)37)27(33-35(28)25-4-2-1-3-24(25)32)29(38)34-15-13-22(14-16-34)39-21-11-9-20(31)10-12-21/h1-12,22H,13-17H2,(H,36,37)
InChIKeyWAPPLNGGLWNCNH-UHFFFAOYSA-N
MW584.89 g/mol
LogP6.81
Rot. Bonds7

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

2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid (PubChem CID 67264985) has the molecular formula C29H24Cl3N3O4 and a molecular weight of 584.89 g/mol. Its IUPAC name is 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid
PubChem CID67264985
Molecular FormulaC29H24Cl3N3O4
Molecular Weight584.89 g/mol
Exact Mass583.08
IUPAC Name2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid
SMILESO=C(O)Cc1c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H24Cl3N3O4/c30-19-7-5-18(6-8-19)28-23(17-26(36)37)27(33-35(28)25-4-2-1-3-24(25)32)29(38)34-15-13-22(14-16-34)39-21-11-9-20(31)10-12-21/h1-12,22H,13-17H2,(H,36,37)
InChIKeyWAPPLNGGLWNCNH-UHFFFAOYSA-N
XLogP6.81
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.89
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid (CID 67264985) is 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid is O=C(O)Cc1c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid?
The InChIKey is WAPPLNGGLWNCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3N3O4/c30-19-7-5-18(6-8-19)28-23(17-26(36)37)27(33-35(28)25-4-2-1-3-24(25)32)29(38)34-15-13-22(14-16-34)39-21-11-9-20(31)10-12-21/h1-12,22H,13-17H2,(H,36,37).
What are the key properties of 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid?
2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid has a molecular weight of 584.89 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 67264985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).