2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile

C11H7F2N3S — CID 67587978

IUPAC2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile
SMILESCn1[nH]c(-c2cc(F)c(C#N)cc2F)cc1=S
InChIInChI=1S/C11H7F2N3S/c1-16-11(17)4-10(15-16)7-3-8(12)6(5-14)2-9(7)13/h2-4,15H,1H3
InChIKeyAUEQJGQGZLDISX-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.90
Rot. Bonds1

About 2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile

2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile (PubChem CID 67587978) has the molecular formula C11H7F2N3S and a molecular weight of 251.26 g/mol. Its IUPAC name is 2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile.

Molecular Properties

Compound Name2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile
PubChem CID67587978
Molecular FormulaC11H7F2N3S
Molecular Weight251.26 g/mol
Exact Mass251.03
IUPAC Name2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile
SMILESCn1[nH]c(-c2cc(F)c(C#N)cc2F)cc1=S
InChIInChI=1S/C11H7F2N3S/c1-16-11(17)4-10(15-16)7-3-8(12)6(5-14)2-9(7)13/h2-4,15H,1H3
InChIKeyAUEQJGQGZLDISX-UHFFFAOYSA-N
XLogP2.90
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile?
The IUPAC name of 2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile (CID 67587978) is 2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile.
What is the SMILES notation for 2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile?
The canonical SMILES for 2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile is Cn1[nH]c(-c2cc(F)c(C#N)cc2F)cc1=S.
What is the InChIKey of 2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile?
The InChIKey is AUEQJGQGZLDISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2N3S/c1-16-11(17)4-10(15-16)7-3-8(12)6(5-14)2-9(7)13/h2-4,15H,1H3.
What are the key properties of 2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile?
2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile has a molecular weight of 251.26 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(2-methyl-3-sulfanylidene-1H-pyrazol-5-yl)benzonitrile is sourced from PubChem (CID 67587978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).