1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile

C18H15N3S — CID 1475519

IUPAC1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile
SMILESCc1ccccc1Sc1c(C#N)c(-c2ccccc2)nn1C
InChIInChI=1S/C18H15N3S/c1-13-8-6-7-11-16(13)22-18-15(12-19)17(20-21(18)2)14-9-4-3-5-10-14/h3-11H,1-2H3
InChIKeyQKWGNKVBOSTKAI-UHFFFAOYSA-N
MW305.41 g/mol
LogP4.42
Rot. Bonds3

About 1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile

1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile (PubChem CID 1475519) has the molecular formula C18H15N3S and a molecular weight of 305.41 g/mol. Its IUPAC name is 1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile
PubChem CID1475519
Molecular FormulaC18H15N3S
Molecular Weight305.41 g/mol
Exact Mass305.10
IUPAC Name1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile
SMILESCc1ccccc1Sc1c(C#N)c(-c2ccccc2)nn1C
InChIInChI=1S/C18H15N3S/c1-13-8-6-7-11-16(13)22-18-15(12-19)17(20-21(18)2)14-9-4-3-5-10-14/h3-11H,1-2H3
InChIKeyQKWGNKVBOSTKAI-UHFFFAOYSA-N
XLogP4.42
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile (CID 1475519) is 1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile is Cc1ccccc1Sc1c(C#N)c(-c2ccccc2)nn1C.
What is the InChIKey of 1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile?
The InChIKey is QKWGNKVBOSTKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3S/c1-13-8-6-7-11-16(13)22-18-15(12-19)17(20-21(18)2)14-9-4-3-5-10-14/h3-11H,1-2H3.
What are the key properties of 1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile?
1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile has a molecular weight of 305.41 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-methylphenyl)sulfanyl-3-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 1475519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).