2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile

C25H23ClN4O — CID 145432966

IUPAC2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESCCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C(C#N)C#N)cc1
InChIInChI=1S/C25H23ClN4O/c1-2-3-4-5-14-31-24-12-6-20(7-13-24)25-21(15-19(16-27)17-28)18-30(29-25)23-10-8-22(26)9-11-23/h6-13,15,18H,2-5,14H2,1H3
InChIKeyFZFBFOFQHGNQEW-UHFFFAOYSA-N
MW430.94 g/mol
LogP6.58
Rot. Bonds9

About 2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile

2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 145432966) has the molecular formula C25H23ClN4O and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
PubChem CID145432966
Molecular FormulaC25H23ClN4O
Molecular Weight430.94 g/mol
Exact Mass430.16
IUPAC Name2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESCCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C(C#N)C#N)cc1
InChIInChI=1S/C25H23ClN4O/c1-2-3-4-5-14-31-24-12-6-20(7-13-24)25-21(15-19(16-27)17-28)18-30(29-25)23-10-8-22(26)9-11-23/h6-13,15,18H,2-5,14H2,1H3
InChIKeyFZFBFOFQHGNQEW-UHFFFAOYSA-N
XLogP6.58
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile (CID 145432966) is 2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile is CCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is FZFBFOFQHGNQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O/c1-2-3-4-5-14-31-24-12-6-20(7-13-24)25-21(15-19(16-27)17-28)18-30(29-25)23-10-8-22(26)9-11-23/h6-13,15,18H,2-5,14H2,1H3.
What are the key properties of 2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 430.94 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 145432966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).