[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone

C25H18ClF3N2OS — CID 2136473

IUPAC[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCc1nn(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H18ClF3N2OS/c1-15-23(33-20-13-11-19(26)12-14-20)16(2)31(30-15)24(32)22-6-4-3-5-21(22)17-7-9-18(10-8-17)25(27,28)29/h3-14H,1-2H3
InChIKeySNFMTWRYYUCGOL-UHFFFAOYSA-N
MW486.95 g/mol
LogP7.68
Rot. Bonds4

About [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone

[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 2136473) has the molecular formula C25H18ClF3N2OS and a molecular weight of 486.95 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
PubChem CID2136473
Molecular FormulaC25H18ClF3N2OS
Molecular Weight486.95 g/mol
Exact Mass486.08
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
SMILESCc1nn(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C25H18ClF3N2OS/c1-15-23(33-20-13-11-19(26)12-14-20)16(2)31(30-15)24(32)22-6-4-3-5-21(22)17-7-9-18(10-8-17)25(27,28)29/h3-14H,1-2H3
InChIKeySNFMTWRYYUCGOL-UHFFFAOYSA-N
XLogP7.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.95
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (CID 2136473) is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is Cc1nn(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
The InChIKey is SNFMTWRYYUCGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N2OS/c1-15-23(33-20-13-11-19(26)12-14-20)16(2)31(30-15)24(32)22-6-4-3-5-21(22)17-7-9-18(10-8-17)25(27,28)29/h3-14H,1-2H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone?
[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 486.95 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 2136473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).