2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C24H22ClF6N3O3S — CID 118431678

IUPAC2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)N1CC=C(c2cccc(N3N=C(C(O)(C(F)(F)F)C(F)(F)F)CC3c3ccccc3Cl)c2)CC1
InChIInChI=1S/C24H22ClF6N3O3S/c1-38(36,37)33-11-9-15(10-12-33)16-5-4-6-17(13-16)34-20(18-7-2-3-8-19(18)25)14-21(32-34)22(35,23(26,27)28)24(29,30)31/h2-9,13,20,35H,10-12,14H2,1H3
InChIKeySPQUKKXNDKKOAU-UHFFFAOYSA-N
MW581.97 g/mol
LogP5.55
Rot. Bonds5

About 2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118431678) has the molecular formula C24H22ClF6N3O3S and a molecular weight of 581.97 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118431678
Molecular FormulaC24H22ClF6N3O3S
Molecular Weight581.97 g/mol
Exact Mass581.10
IUPAC Name2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)N1CC=C(c2cccc(N3N=C(C(O)(C(F)(F)F)C(F)(F)F)CC3c3ccccc3Cl)c2)CC1
InChIInChI=1S/C24H22ClF6N3O3S/c1-38(36,37)33-11-9-15(10-12-33)16-5-4-6-17(13-16)34-20(18-7-2-3-8-19(18)25)14-21(32-34)22(35,23(26,27)28)24(29,30)31/h2-9,13,20,35H,10-12,14H2,1H3
InChIKeySPQUKKXNDKKOAU-UHFFFAOYSA-N
XLogP5.55
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.97
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118431678) is 2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CS(=O)(=O)N1CC=C(c2cccc(N3N=C(C(O)(C(F)(F)F)C(F)(F)F)CC3c3ccccc3Cl)c2)CC1.
What is the InChIKey of 2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is SPQUKKXNDKKOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF6N3O3S/c1-38(36,37)33-11-9-15(10-12-33)16-5-4-6-17(13-16)34-20(18-7-2-3-8-19(18)25)14-21(32-34)22(35,23(26,27)28)24(29,30)31/h2-9,13,20,35H,10-12,14H2,1H3.
What are the key properties of 2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 581.97 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-2-[3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118431678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).