5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

C12H7ClF3N3S — CID 1475829

IUPAC5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1Sc1ccccc1Cl
InChIInChI=1S/C12H7ClF3N3S/c1-19-11(20-9-5-3-2-4-8(9)13)7(6-17)10(18-19)12(14,15)16/h2-5H,1H3
InChIKeyODWZADFXMANGRX-UHFFFAOYSA-N
MW317.72 g/mol
LogP4.12
Rot. Bonds2

About 5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 1475829) has the molecular formula C12H7ClF3N3S and a molecular weight of 317.72 g/mol. Its IUPAC name is 5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID1475829
Molecular FormulaC12H7ClF3N3S
Molecular Weight317.72 g/mol
Exact Mass317.00
IUPAC Name5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1Sc1ccccc1Cl
InChIInChI=1S/C12H7ClF3N3S/c1-19-11(20-9-5-3-2-4-8(9)13)7(6-17)10(18-19)12(14,15)16/h2-5H,1H3
InChIKeyODWZADFXMANGRX-UHFFFAOYSA-N
XLogP4.12
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-chlorophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazole-4-carbonitrile
CID 1475520
1H-Pyrazole-4-carbonitrile, 3-(4-chlorophenyl)-1-methyl-5-(methylthio)-
CID 621914
5-[(4-chlorophenyl)sulfonyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1475847
1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine
CID 3808002
(Z)-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine
CID 5928442
1-methyl-5-(phenylsulfanyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1478613
1-methyl-5-(phenylsulfonyl)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1478623
[1-Methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
CID 20622980
[5-[(4-Chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanethiol
CID 20623901
[5-[(2-Chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine
CID 69411908
(E)-[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine
CID 87821615
[5-[(2-Chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 89344356

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 1475829) is 5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1Sc1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is ODWZADFXMANGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3S/c1-19-11(20-9-5-3-2-4-8(9)13)7(6-17)10(18-19)12(14,15)16/h2-5H,1H3.
What are the key properties of 5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 317.72 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 1475829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).