3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile

C10H12ClN3O — CID 43364153

IUPAC3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile
SMILESCCCc1nn(CCC#N)c(Cl)c1C=O
InChIInChI=1S/C10H12ClN3O/c1-2-4-9-8(7-15)10(11)14(13-9)6-3-5-12/h7H,2-4,6H2,1H3
InChIKeyZXYUMKIJCWGJRJ-UHFFFAOYSA-N
MW225.68 g/mol
LogP2.22
Rot. Bonds5

About 3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile

3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile (PubChem CID 43364153) has the molecular formula C10H12ClN3O and a molecular weight of 225.68 g/mol. Its IUPAC name is 3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile
PubChem CID43364153
Molecular FormulaC10H12ClN3O
Molecular Weight225.68 g/mol
Exact Mass225.07
IUPAC Name3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile
SMILESCCCc1nn(CCC#N)c(Cl)c1C=O
InChIInChI=1S/C10H12ClN3O/c1-2-4-9-8(7-15)10(11)14(13-9)6-3-5-12/h7H,2-4,6H2,1H3
InChIKeyZXYUMKIJCWGJRJ-UHFFFAOYSA-N
XLogP2.22
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile?
The IUPAC name of 3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile (CID 43364153) is 3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile?
The canonical SMILES for 3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile is CCCc1nn(CCC#N)c(Cl)c1C=O.
What is the InChIKey of 3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile?
The InChIKey is ZXYUMKIJCWGJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O/c1-2-4-9-8(7-15)10(11)14(13-9)6-3-5-12/h7H,2-4,6H2,1H3.
What are the key properties of 3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile?
3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile has a molecular weight of 225.68 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-formyl-3-propylpyrazol-1-yl)propanenitrile is sourced from PubChem (CID 43364153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).