1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile

C18H12F3N3S — CID 1475515

IUPAC1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile
SMILESCn1nc(-c2ccccc2)c(C#N)c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N3S/c1-24-17(25-14-9-5-8-13(10-14)18(19,20)21)15(11-22)16(23-24)12-6-3-2-4-7-12/h2-10H,1H3
InChIKeyBEPYJVLMEOQVRH-UHFFFAOYSA-N
MW359.38 g/mol
LogP5.13
Rot. Bonds3

About 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile

1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile (PubChem CID 1475515) has the molecular formula C18H12F3N3S and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile
PubChem CID1475515
Molecular FormulaC18H12F3N3S
Molecular Weight359.38 g/mol
Exact Mass359.07
IUPAC Name1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile
SMILESCn1nc(-c2ccccc2)c(C#N)c1Sc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N3S/c1-24-17(25-14-9-5-8-13(10-14)18(19,20)21)15(11-22)16(23-24)12-6-3-2-4-7-12/h2-10H,1H3
InChIKeyBEPYJVLMEOQVRH-UHFFFAOYSA-N
XLogP5.13
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.38
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile (CID 1475515) is 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile is Cn1nc(-c2ccccc2)c(C#N)c1Sc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile?
The InChIKey is BEPYJVLMEOQVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3S/c1-24-17(25-14-9-5-8-13(10-14)18(19,20)21)15(11-22)16(23-24)12-6-3-2-4-7-12/h2-10H,1H3.
What are the key properties of 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile?
1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile has a molecular weight of 359.38 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenyl]sulfanylpyrazole-4-carbonitrile is sourced from PubChem (CID 1475515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).