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

C22H20ClF6N3O3S2 — CID 118431823

IUPAC2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)N1CC=C(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)s2)CC1
InChIInChI=1S/C22H20ClF6N3O3S2/c1-37(34,35)31-10-8-13(9-11-31)17-6-7-18(36-17)16-12-19(20(33,21(24,25)26)22(27,28)29)30-32(16)15-5-3-2-4-14(15)23/h2-8,16,33H,9-12H2,1H3
InChIKeyMXVUFXYXQATTIW-UHFFFAOYSA-N
MW588.00 g/mol
LogP5.61
Rot. Bonds5

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

2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 118431823) has the molecular formula C22H20ClF6N3O3S2 and a molecular weight of 588.00 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID118431823
Molecular FormulaC22H20ClF6N3O3S2
Molecular Weight588.00 g/mol
Exact Mass587.05
IUPAC Name2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCS(=O)(=O)N1CC=C(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)s2)CC1
InChIInChI=1S/C22H20ClF6N3O3S2/c1-37(34,35)31-10-8-13(9-11-31)17-6-7-18(36-17)16-12-19(20(33,21(24,25)26)22(27,28)29)30-32(16)15-5-3-2-4-14(15)23/h2-8,16,33H,9-12H2,1H3
InChIKeyMXVUFXYXQATTIW-UHFFFAOYSA-N
XLogP5.61
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.00
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 118431823) is 2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CS(=O)(=O)N1CC=C(c2ccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)s2)CC1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is MXVUFXYXQATTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF6N3O3S2/c1-37(34,35)31-10-8-13(9-11-31)17-6-7-18(36-17)16-12-19(20(33,21(24,25)26)22(27,28)29)30-32(16)15-5-3-2-4-14(15)23/h2-8,16,33H,9-12H2,1H3.
What are the key properties of 2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 588.00 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-3-[5-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)thiophen-2-yl]-3,4-dihydropyrazol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 118431823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).