(4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone

C18H13ClF3N3OS — CID 2745229

IUPAC(4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone
SMILESCc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H13ClF3N3OS/c1-10-16(27-15-8-5-13(9-23-15)18(20,21)22)11(2)25(24-10)17(26)12-3-6-14(19)7-4-12/h3-9H,1-2H3
InChIKeyZBFWPWSMQOFKKP-UHFFFAOYSA-N
MW411.84 g/mol
LogP5.41
Rot. Bonds3

About (4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone

(4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone (PubChem CID 2745229) has the molecular formula C18H13ClF3N3OS and a molecular weight of 411.84 g/mol. Its IUPAC name is (4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone
PubChem CID2745229
Molecular FormulaC18H13ClF3N3OS
Molecular Weight411.84 g/mol
Exact Mass411.04
IUPAC Name(4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone
SMILESCc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H13ClF3N3OS/c1-10-16(27-15-8-5-13(9-23-15)18(20,21)22)11(2)25(24-10)17(26)12-3-6-14(19)7-4-12/h3-9H,1-2H3
InChIKeyZBFWPWSMQOFKKP-UHFFFAOYSA-N
XLogP5.41
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.84
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dichloropyridin-4-yl)-7-methylsulfanyl-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine-4-carboxamide
CID 59227413
1-(4-Chlorophenyl)-2-(6-pyridin-4-ylpyridazin-3-yl)sulfanylethanone
CID 7207487
3-({3,5-dimethyl-4-[(4-methylphenyl)thio]-1H-pyrazol-1-yl}carbonyl)pyridine
CID 704977
3-{[3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl]carbonyl}pyridine
CID 723038
4-chloro-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}benzamide
CID 7119146
1-Nicotinoyl-4-[(4-chlorophenyl)thio]-3,5-dimethyl-1h-pyrazole
CID 746391
(4-Chlorophenyl)-(3,5-dimethyl-4-pyrimidin-2-ylsulfanylpyrazol-1-yl)methanone
CID 2745240
(4-Chlorophenyl)-[3-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]pyrazol-1-yl]methanone
CID 2820329
4-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazole-1-carbonyl}pyridine
CID 704979
[4-[(4-Chlorophenyl)thio]-5-methyl-1H-pyrazol-1-yl]phenylmethanone
CID 2745108
[3,5-Dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]-(4-methylphenyl)methanone
CID 2745228
N'-(4-chlorobenzoyl)-4-methyl-2-[4-(trifluoromethyl)pyridin-3-yl]-1,3-thiazole-5-carbohydrazide
CID 22744097

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone (CID 2745229) is (4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone is Cc1nn(C(=O)c2ccc(Cl)cc2)c(C)c1Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of (4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone?
The InChIKey is ZBFWPWSMQOFKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3OS/c1-10-16(27-15-8-5-13(9-23-15)18(20,21)22)11(2)25(24-10)17(26)12-3-6-14(19)7-4-12/h3-9H,1-2H3.
What are the key properties of (4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone?
(4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone has a molecular weight of 411.84 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3,5-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazol-1-yl]methanone is sourced from PubChem (CID 2745229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).