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

C21H15ClN4O — CID 145432971

IUPAC2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C(C#N)C#N)cc1
InChIInChI=1S/C21H15ClN4O/c1-2-27-20-9-3-16(4-10-20)21-17(11-15(12-23)13-24)14-26(25-21)19-7-5-18(22)6-8-19/h3-11,14H,2H2,1H3
InChIKeyZREFHRXDJQRZDV-UHFFFAOYSA-N
MW374.83 g/mol
LogP5.02
Rot. Bonds5

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

2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 145432971) has the molecular formula C21H15ClN4O and a molecular weight of 374.83 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
PubChem CID145432971
Molecular FormulaC21H15ClN4O
Molecular Weight374.83 g/mol
Exact Mass374.09
IUPAC Name2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
SMILESCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C(C#N)C#N)cc1
InChIInChI=1S/C21H15ClN4O/c1-2-27-20-9-3-16(4-10-20)21-17(11-15(12-23)13-24)14-26(25-21)19-7-5-18(22)6-8-19/h3-11,14H,2H2,1H3
InChIKeyZREFHRXDJQRZDV-UHFFFAOYSA-N
XLogP5.02
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.83
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde
CID 155010587
(E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile
CID 154601050
(E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile
CID 154601009
ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 22529219
5-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432972
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 3280646
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 22529258
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44885504
(Z)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145432954
(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 22529315
(E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 6056244

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile (CID 145432971) is 2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile is CCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is ZREFHRXDJQRZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O/c1-2-27-20-9-3-16(4-10-20)21-17(11-15(12-23)13-24)14-26(25-21)19-7-5-18(22)6-8-19/h3-11,14H,2H2,1H3.
What are the key properties of 2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile?
2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 374.83 g/mol, XLogP of 5.02, 5 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-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 145432971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).