1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol

C25H29Cl2N3O — CID 10411819

IUPAC1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol
SMILESCc1c(C(O)CN2CCCC(C)(C)C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2N3O/c1-17-23(22(31)15-29-14-6-13-25(2,3)16-29)28-30(21-8-5-4-7-20(21)27)24(17)18-9-11-19(26)12-10-18/h4-5,7-12,22,31H,6,13-16H2,1-3H3
InChIKeyKGJHVABFBBJFIG-UHFFFAOYSA-N
MW458.43 g/mol
LogP6.31
Rot. Bonds5

About 1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol

1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol (PubChem CID 10411819) has the molecular formula C25H29Cl2N3O and a molecular weight of 458.43 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol
PubChem CID10411819
Molecular FormulaC25H29Cl2N3O
Molecular Weight458.43 g/mol
Exact Mass457.17
IUPAC Name1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol
SMILESCc1c(C(O)CN2CCCC(C)(C)C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H29Cl2N3O/c1-17-23(22(31)15-29-14-6-13-25(2,3)16-29)28-30(21-8-5-4-7-20(21)27)24(17)18-9-11-19(26)12-10-18/h4-5,7-12,22,31H,6,13-16H2,1-3H3
InChIKeyKGJHVABFBBJFIG-UHFFFAOYSA-N
XLogP6.31
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol?
The IUPAC name of 1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol (CID 10411819) is 1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol?
The canonical SMILES for 1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol is Cc1c(C(O)CN2CCCC(C)(C)C2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol?
The InChIKey is KGJHVABFBBJFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O/c1-17-23(22(31)15-29-14-6-13-25(2,3)16-29)28-30(21-8-5-4-7-20(21)27)24(17)18-9-11-19(26)12-10-18/h4-5,7-12,22,31H,6,13-16H2,1-3H3.
What are the key properties of 1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol?
1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol has a molecular weight of 458.43 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2-(3,3-dimethylpiperidin-1-yl)ethanol is sourced from PubChem (CID 10411819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).