5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile

C11H9N3S — CID 13404078

IUPAC5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]n(-c2ccccc2)c(=S)c1C#N
InChIInChI=1S/C11H9N3S/c1-8-10(7-12)11(15)14(13-8)9-5-3-2-4-6-9/h2-6,13H,1H3
InChIKeyBUMPNIQUJMMKSM-UHFFFAOYSA-N
MW215.28 g/mol
LogP2.71
Rot. Bonds1

About 5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile

5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile (PubChem CID 13404078) has the molecular formula C11H9N3S and a molecular weight of 215.28 g/mol. Its IUPAC name is 5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile
PubChem CID13404078
Molecular FormulaC11H9N3S
Molecular Weight215.28 g/mol
Exact Mass215.05
IUPAC Name5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile
SMILESCc1[nH]n(-c2ccccc2)c(=S)c1C#N
InChIInChI=1S/C11H9N3S/c1-8-10(7-12)11(15)14(13-8)9-5-3-2-4-6-9/h2-6,13H,1H3
InChIKeyBUMPNIQUJMMKSM-UHFFFAOYSA-N
XLogP2.71
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
CID 793655
2-amino-6-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-phenylpyridine-3-carbonitrile
CID 86765154
6-methyl-2-(4-phenylphenyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 143172163
5-methyl-4-[N-[2-[[(5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazol-4-yl)-phenylmethylidene]amino]cyclohexyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazole-3-thione
CID 4522684
(3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile
CID 50885769
4-[bis[4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)phenyl]methyl]benzonitrile
CID 102311650
4-[(3,4-dimethylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazole-3-thione
CID 2863181
6-methyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)sulfanyl]pyridine-3-carbonitrile
CID 23745896
4-methyl-6,11-diphenyl-2-sulfanylidene-1,5,6,10,13-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10-tetraene-8-carbonitrile
CID 12062641
(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)iminourea
CID 137309994
(4R)-2-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-4-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 7291518
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile (CID 13404078) is 5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile is Cc1[nH]n(-c2ccccc2)c(=S)c1C#N.
What is the InChIKey of 5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile?
The InChIKey is BUMPNIQUJMMKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3S/c1-8-10(7-12)11(15)14(13-8)9-5-3-2-4-6-9/h2-6,13H,1H3.
What are the key properties of 5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile?
5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile has a molecular weight of 215.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-3-sulfanylidene-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 13404078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).