5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile

C9H10ClN3 — CID 82657508

IUPAC5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile
SMILESCn1nc(C2CCC2)c(C#N)c1Cl
InChIInChI=1S/C9H10ClN3/c1-13-9(10)7(5-11)8(12-13)6-3-2-4-6/h6H,2-4H2,1H3
InChIKeyAGSAFCIHJFNAEP-UHFFFAOYSA-N
MW195.65 g/mol
LogP2.21
Rot. Bonds1

About 5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile

5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile (PubChem CID 82657508) has the molecular formula C9H10ClN3 and a molecular weight of 195.65 g/mol. Its IUPAC name is 5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile
PubChem CID82657508
Molecular FormulaC9H10ClN3
Molecular Weight195.65 g/mol
Exact Mass195.06
IUPAC Name5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile
SMILESCn1nc(C2CCC2)c(C#N)c1Cl
InChIInChI=1S/C9H10ClN3/c1-13-9(10)7(5-11)8(12-13)6-3-2-4-6/h6H,2-4H2,1H3
InChIKeyAGSAFCIHJFNAEP-UHFFFAOYSA-N
XLogP2.21
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.65
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile (CID 82657508) is 5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile is Cn1nc(C2CCC2)c(C#N)c1Cl.
What is the InChIKey of 5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile?
The InChIKey is AGSAFCIHJFNAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3/c1-13-9(10)7(5-11)8(12-13)6-3-2-4-6/h6H,2-4H2,1H3.
What are the key properties of 5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile?
5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile has a molecular weight of 195.65 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-cyclobutyl-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 82657508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).