(3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone

C16H15F3N2OS — CID 173297256

IUPAC(3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)C1=CN=NC1(C)C1CC1
InChIInChI=1S/C16H15F3N2OS/c1-15(9-3-4-9)12(8-20-21-15)14(22)11-6-5-10(16(17,18)19)7-13(11)23-2/h5-9H,3-4H2,1-2H3
InChIKeySSPRJUJCTIMGOU-UHFFFAOYSA-N
MW340.37 g/mol
LogP5.13
Rot. Bonds4

About (3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone

(3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 173297256) has the molecular formula C16H15F3N2OS and a molecular weight of 340.37 g/mol. Its IUPAC name is (3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone
PubChem CID173297256
Molecular FormulaC16H15F3N2OS
Molecular Weight340.37 g/mol
Exact Mass340.09
IUPAC Name(3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)C1=CN=NC1(C)C1CC1
InChIInChI=1S/C16H15F3N2OS/c1-15(9-3-4-9)12(8-20-21-15)14(22)11-6-5-10(16(17,18)19)7-13(11)23-2/h5-9H,3-4H2,1-2H3
InChIKeySSPRJUJCTIMGOU-UHFFFAOYSA-N
XLogP5.13
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.37
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone (CID 173297256) is (3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone is CSc1cc(C(F)(F)F)ccc1C(=O)C1=CN=NC1(C)C1CC1.
What is the InChIKey of (3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is SSPRJUJCTIMGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2OS/c1-15(9-3-4-9)12(8-20-21-15)14(22)11-6-5-10(16(17,18)19)7-13(11)23-2/h5-9H,3-4H2,1-2H3.
What are the key properties of (3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone?
(3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 340.37 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-3-methylpyrazol-4-yl)-[2-methylsulfanyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 173297256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).