4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile

C9H12ClN3 — CID 130748530

IUPAC4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1ccc(Cl)n1
InChIInChI=1S/C9H12ClN3/c1-9(2,7-11)4-6-13-5-3-8(10)12-13/h3,5H,4,6H2,1-2H3
InChIKeyRUQUUWWOMAUSAW-UHFFFAOYSA-N
MW197.67 g/mol
LogP2.48
Rot. Bonds3

About 4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile

4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 130748530) has the molecular formula C9H12ClN3 and a molecular weight of 197.67 g/mol. Its IUPAC name is 4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile
PubChem CID130748530
Molecular FormulaC9H12ClN3
Molecular Weight197.67 g/mol
Exact Mass197.07
IUPAC Name4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCn1ccc(Cl)n1
InChIInChI=1S/C9H12ClN3/c1-9(2,7-11)4-6-13-5-3-8(10)12-13/h3,5H,4,6H2,1-2H3
InChIKeyRUQUUWWOMAUSAW-UHFFFAOYSA-N
XLogP2.48
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile (CID 130748530) is 4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCn1ccc(Cl)n1.
What is the InChIKey of 4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is RUQUUWWOMAUSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3/c1-9(2,7-11)4-6-13-5-3-8(10)12-13/h3,5H,4,6H2,1-2H3.
What are the key properties of 4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile?
4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 197.67 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropyrazol-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 130748530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).