5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile

C11H8ClN3S — CID 62492587

IUPAC5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
SMILESCn1cc(Sc2ccc(Cl)cc2C#N)cn1
InChIInChI=1S/C11H8ClN3S/c1-15-7-10(6-14-15)16-11-3-2-9(12)4-8(11)5-13/h2-4,6-7H,1H3
InChIKeyLFCHVNJZOFTFPE-UHFFFAOYSA-N
MW249.73 g/mol
LogP3.10
Rot. Bonds2

About 5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile

5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile (PubChem CID 62492587) has the molecular formula C11H8ClN3S and a molecular weight of 249.73 g/mol. Its IUPAC name is 5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
PubChem CID62492587
Molecular FormulaC11H8ClN3S
Molecular Weight249.73 g/mol
Exact Mass249.01
IUPAC Name5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
SMILESCn1cc(Sc2ccc(Cl)cc2C#N)cn1
InChIInChI=1S/C11H8ClN3S/c1-15-7-10(6-14-15)16-11-3-2-9(12)4-8(11)5-13/h2-4,6-7H,1H3
InChIKeyLFCHVNJZOFTFPE-UHFFFAOYSA-N
XLogP3.10
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.73
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile?
The IUPAC name of 5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile (CID 62492587) is 5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile.
What is the SMILES notation for 5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile?
The canonical SMILES for 5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile is Cn1cc(Sc2ccc(Cl)cc2C#N)cn1.
What is the InChIKey of 5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile?
The InChIKey is LFCHVNJZOFTFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3S/c1-15-7-10(6-14-15)16-11-3-2-9(12)4-8(11)5-13/h2-4,6-7H,1H3.
What are the key properties of 5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile?
5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile has a molecular weight of 249.73 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile is sourced from PubChem (CID 62492587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).