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

C26H24ClF6N3O3S — CID 118431665

IUPAC2-[3-(2-chlorophenyl)-2-[4-(1-cyclopropylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(C1CC1)N1CC=C(c2ccc(N3N=C(C(O)(C(F)(F)F)C(F)(F)F)CC3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C26H24ClF6N3O3S/c27-21-4-2-1-3-20(21)22-15-23(24(37,25(28,29)30)26(31,32)33)34-36(22)18-7-5-16(6-8-18)17-11-13-35(14-12-17)40(38,39)19-9-10-19/h1-8,11,19,22,37H,9-10,12-15H2
InChIKeyPFCSUZWQNGZDMC-UHFFFAOYSA-N
MW608.00 g/mol
LogP6.08
Rot. Bonds6

About 2-[3-(2-chlorophenyl)-2-[4-(1-cyclopropylsulfonyl-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-[4-(1-cyclopropylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118431665) has the molecular formula C26H24ClF6N3O3S and a molecular weight of 608.00 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-2-[4-(1-cyclopropylsulfonyl-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-[4-(1-cyclopropylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118431665
Molecular FormulaC26H24ClF6N3O3S
Molecular Weight608.00 g/mol
Exact Mass607.11
IUPAC Name2-[3-(2-chlorophenyl)-2-[4-(1-cyclopropylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESO=S(=O)(C1CC1)N1CC=C(c2ccc(N3N=C(C(O)(C(F)(F)F)C(F)(F)F)CC3c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C26H24ClF6N3O3S/c27-21-4-2-1-3-20(21)22-15-23(24(37,25(28,29)30)26(31,32)33)34-36(22)18-7-5-16(6-8-18)17-11-13-35(14-12-17)40(38,39)19-9-10-19/h1-8,11,19,22,37H,9-10,12-15H2
InChIKeyPFCSUZWQNGZDMC-UHFFFAOYSA-N
XLogP6.08
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.00
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-2-[4-(1-cyclopropylsulfonyl-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-[4-(1-cyclopropylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118431665) is 2-[3-(2-chlorophenyl)-2-[4-(1-cyclopropylsulfonyl-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-[4-(1-cyclopropylsulfonyl-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-[4-(1-cyclopropylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is O=S(=O)(C1CC1)N1CC=C(c2ccc(N3N=C(C(O)(C(F)(F)F)C(F)(F)F)CC3c3ccccc3Cl)cc2)CC1.
What is the InChIKey of 2-[3-(2-chlorophenyl)-2-[4-(1-cyclopropylsulfonyl-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 PFCSUZWQNGZDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF6N3O3S/c27-21-4-2-1-3-20(21)22-15-23(24(37,25(28,29)30)26(31,32)33)34-36(22)18-7-5-16(6-8-18)17-11-13-35(14-12-17)40(38,39)19-9-10-19/h1-8,11,19,22,37H,9-10,12-15H2.
What are the key properties of 2-[3-(2-chlorophenyl)-2-[4-(1-cyclopropylsulfonyl-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-[4-(1-cyclopropylsulfonyl-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 608.00 g/mol, XLogP of 6.08, 6 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-[4-(1-cyclopropylsulfonyl-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 118431665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).