3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile

C17H14N4S — CID 17407267

IUPAC3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile
SMILESCc1ncccc1-c1[nH]nc(SCc2ccccc2)c1C#N
InChIInChI=1S/C17H14N4S/c1-12-14(8-5-9-19-12)16-15(10-18)17(21-20-16)22-11-13-6-3-2-4-7-13/h2-9H,11H2,1H3,(H,20,21)
InChIKeyHJFLDWWZRFHNDO-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.94
Rot. Bonds4

About 3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile

3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile (PubChem CID 17407267) has the molecular formula C17H14N4S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile
PubChem CID17407267
Molecular FormulaC17H14N4S
Molecular Weight306.39 g/mol
Exact Mass306.09
IUPAC Name3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile
SMILESCc1ncccc1-c1[nH]nc(SCc2ccccc2)c1C#N
InChIInChI=1S/C17H14N4S/c1-12-14(8-5-9-19-12)16-15(10-18)17(21-20-16)22-11-13-6-3-2-4-7-13/h2-9H,11H2,1H3,(H,20,21)
InChIKeyHJFLDWWZRFHNDO-UHFFFAOYSA-N
XLogP3.94
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile (CID 17407267) is 3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile is Cc1ncccc1-c1[nH]nc(SCc2ccccc2)c1C#N.
What is the InChIKey of 3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile?
The InChIKey is HJFLDWWZRFHNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4S/c1-12-14(8-5-9-19-12)16-15(10-18)17(21-20-16)22-11-13-6-3-2-4-7-13/h2-9H,11H2,1H3,(H,20,21).
What are the key properties of 3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile?
3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile has a molecular weight of 306.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-(2-methyl-3-pyridinyl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 17407267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).