3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane

C9H14ClN3 — CID 163229598

IUPAC3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane
SMILESCC.Cc1cnn(CCC#N)c1Cl
InChIInChI=1S/C7H8ClN3.C2H6/c1-6-5-10-11(7(6)8)4-2-3-9;1-2/h5H,2,4H2,1H3;1-2H3
InChIKeyMFJDLLARFSGLJD-UHFFFAOYSA-N
MW199.68 g/mol
LogP2.78
Rot. Bonds2

About 3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane

3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane (PubChem CID 163229598) has the molecular formula C9H14ClN3 and a molecular weight of 199.68 g/mol. Its IUPAC name is 3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane.

Molecular Properties

Compound Name3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane
PubChem CID163229598
Molecular FormulaC9H14ClN3
Molecular Weight199.68 g/mol
Exact Mass199.09
IUPAC Name3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane
SMILESCC.Cc1cnn(CCC#N)c1Cl
InChIInChI=1S/C7H8ClN3.C2H6/c1-6-5-10-11(7(6)8)4-2-3-9;1-2/h5H,2,4H2,1H3;1-2H3
InChIKeyMFJDLLARFSGLJD-UHFFFAOYSA-N
XLogP2.78
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane?
The IUPAC name of 3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane (CID 163229598) is 3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane.
What is the SMILES notation for 3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane?
The canonical SMILES for 3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane is CC.Cc1cnn(CCC#N)c1Cl.
What is the InChIKey of 3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane?
The InChIKey is MFJDLLARFSGLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3.C2H6/c1-6-5-10-11(7(6)8)4-2-3-9;1-2/h5H,2,4H2,1H3;1-2H3.
What are the key properties of 3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane?
3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane has a molecular weight of 199.68 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-methylpyrazol-1-yl)propanenitrile;ethane is sourced from PubChem (CID 163229598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).