(4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol

C18H24ClN3O3S — CID 72547676

IUPAC(4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H24ClN3O3S/c1-12-18(13(2)21(3)20-12)26(24,25)22-10-8-15(9-11-22)17(23)14-4-6-16(19)7-5-14/h4-7,15,17,23H,8-11H2,1-3H3
InChIKeyPFKDEFOFHVHIEO-UHFFFAOYSA-N
MW397.93 g/mol
LogP2.82
Rot. Bonds4

About (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol

(4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol (PubChem CID 72547676) has the molecular formula C18H24ClN3O3S and a molecular weight of 397.93 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol
PubChem CID72547676
Molecular FormulaC18H24ClN3O3S
Molecular Weight397.93 g/mol
Exact Mass397.12
IUPAC Name(4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H24ClN3O3S/c1-12-18(13(2)21(3)20-12)26(24,25)22-10-8-15(9-11-22)17(23)14-4-6-16(19)7-5-14/h4-7,15,17,23H,8-11H2,1-3H3
InChIKeyPFKDEFOFHVHIEO-UHFFFAOYSA-N
XLogP2.82
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol?
The IUPAC name of (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol (CID 72547676) is (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol.
What is the SMILES notation for (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol?
The canonical SMILES for (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol?
The InChIKey is PFKDEFOFHVHIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3S/c1-12-18(13(2)21(3)20-12)26(24,25)22-10-8-15(9-11-22)17(23)14-4-6-16(19)7-5-14/h4-7,15,17,23H,8-11H2,1-3H3.
What are the key properties of (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol?
(4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol has a molecular weight of 397.93 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-4-yl]methanol is sourced from PubChem (CID 72547676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).