2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

C22H17ClF3N3O2S — CID 4544276

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)C(c3ccco3)C2)cc1
InChIInChI=1S/C22H17ClF3N3O2S/c1-13-4-6-14(7-5-13)17-10-18(19-3-2-8-31-19)29(28-17)20(30)12-32-21-16(23)9-15(11-27-21)22(24,25)26/h2-9,11,18H,10,12H2,1H3
InChIKeyLGZWEPOGVDNPFP-UHFFFAOYSA-N
MW479.91 g/mol
LogP6.13
Rot. Bonds5

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 4544276) has the molecular formula C22H17ClF3N3O2S and a molecular weight of 479.91 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID4544276
Molecular FormulaC22H17ClF3N3O2S
Molecular Weight479.91 g/mol
Exact Mass479.07
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2=NN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)C(c3ccco3)C2)cc1
InChIInChI=1S/C22H17ClF3N3O2S/c1-13-4-6-14(7-5-13)17-10-18(19-3-2-8-31-19)29(28-17)20(30)12-32-21-16(23)9-15(11-27-21)22(24,25)26/h2-9,11,18H,10,12H2,1H3
InChIKeyLGZWEPOGVDNPFP-UHFFFAOYSA-N
XLogP6.13
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.91
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 4544276) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2=NN(C(=O)CSc3ncc(C(F)(F)F)cc3Cl)C(c3ccco3)C2)cc1.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LGZWEPOGVDNPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2S/c1-13-4-6-14(7-5-13)17-10-18(19-3-2-8-31-19)29(28-17)20(30)12-32-21-16(23)9-15(11-27-21)22(24,25)26/h2-9,11,18H,10,12H2,1H3.
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 479.91 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 4544276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).