1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

C12H8F3N3S — CID 1478613

IUPAC1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1Sc1ccccc1
InChIInChI=1S/C12H8F3N3S/c1-18-11(19-8-5-3-2-4-6-8)9(7-16)10(17-18)12(13,14)15/h2-6H,1H3
InChIKeyRYQVOJGDSRRYHS-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.46
Rot. Bonds2

About 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 1478613) has the molecular formula C12H8F3N3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID1478613
Molecular FormulaC12H8F3N3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCn1nc(C(F)(F)F)c(C#N)c1Sc1ccccc1
InChIInChI=1S/C12H8F3N3S/c1-18-11(19-8-5-3-2-4-6-8)9(7-16)10(17-18)12(13,14)15/h2-6H,1H3
InChIKeyRYQVOJGDSRRYHS-UHFFFAOYSA-N
XLogP3.46
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 1478613) is 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is Cn1nc(C(F)(F)F)c(C#N)c1Sc1ccccc1.
What is the InChIKey of 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is RYQVOJGDSRRYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3S/c1-18-11(19-8-5-3-2-4-6-8)9(7-16)10(17-18)12(13,14)15/h2-6H,1H3.
What are the key properties of 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 283.28 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenylsulfanyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 1478613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).