3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile

C14H14ClN3O — CID 2746214

IUPAC3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c(C)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O/c1-10-14(11(2)18(17-10)9-3-8-16)19-13-6-4-12(15)5-7-13/h4-7H,3,9H2,1-2H3
InChIKeyWGYNLKCTTAZNMV-UHFFFAOYSA-N
MW275.74 g/mol
LogP3.86
Rot. Bonds4

About 3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile

3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile (PubChem CID 2746214) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile
PubChem CID2746214
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile
SMILESCc1nn(CCC#N)c(C)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O/c1-10-14(11(2)18(17-10)9-3-8-16)19-13-6-4-12(15)5-7-13/h4-7H,3,9H2,1-2H3
InChIKeyWGYNLKCTTAZNMV-UHFFFAOYSA-N
XLogP3.86
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile (CID 2746214) is 3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile is Cc1nn(CCC#N)c(C)c1Oc1ccc(Cl)cc1.
What is the InChIKey of 3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile?
The InChIKey is WGYNLKCTTAZNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-10-14(11(2)18(17-10)9-3-8-16)19-13-6-4-12(15)5-7-13/h4-7H,3,9H2,1-2H3.
What are the key properties of 3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile?
3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile has a molecular weight of 275.74 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)-3,5-dimethylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 2746214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).