(E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile

C29H31ClN4O — CID 154601050

IUPAC(E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C/c1cn(-c2ccc(Cl)cc2)nc1-c1ccc(OCCCCCCCCCC)cc1
InChIInChI=1S/C29H31ClN4O/c1-3-4-5-6-7-8-9-10-19-35-28-17-11-23(12-18-28)29-24(20-26(21-31)32-2)22-34(33-29)27-15-13-25(30)14-16-27/h11-18,20,22H,3-10,19H2,1H3/b26-20+
InChIKeyXZNHJXNXVAVQBR-LHLOQNFPSA-N
MW487.05 g/mol
LogP8.50
Rot. Bonds13

About (E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile

(E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 154601050) has the molecular formula C29H31ClN4O and a molecular weight of 487.05 g/mol. Its IUPAC name is (E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile
PubChem CID154601050
Molecular FormulaC29H31ClN4O
Molecular Weight487.05 g/mol
Exact Mass486.22
IUPAC Name(E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C/c1cn(-c2ccc(Cl)cc2)nc1-c1ccc(OCCCCCCCCCC)cc1
InChIInChI=1S/C29H31ClN4O/c1-3-4-5-6-7-8-9-10-19-35-28-17-11-23(12-18-28)29-24(20-26(21-31)32-2)22-34(33-29)27-15-13-25(30)14-16-27/h11-18,20,22H,3-10,19H2,1H3/b26-20+
InChIKeyXZNHJXNXVAVQBR-LHLOQNFPSA-N
XLogP8.50
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.05
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile
CID 154601009
2-[[1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 145432971
(E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid
CID 154601054
(Z)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145432954
(2Z)-2-[[1-(4-chlorophenyl)-3-(4-hexoxyphenyl)pyrazol-4-yl]methylidene]-5-sulfanylidenethiolan-3-one
CID 158689045
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde
CID 155010587
5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 4993478
ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 22529219
(E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6297702
(Z)-2-(4-chlorophenyl)sulfonyl-3-[1-phenyl-3-(3-propoxyphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806319
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 34308296
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269159

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile (CID 154601050) is (E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C/c1cn(-c2ccc(Cl)cc2)nc1-c1ccc(OCCCCCCCCCC)cc1.
What is the InChIKey of (E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is XZNHJXNXVAVQBR-LHLOQNFPSA-N. The full InChI is InChI=1S/C29H31ClN4O/c1-3-4-5-6-7-8-9-10-19-35-28-17-11-23(12-18-28)29-24(20-26(21-31)32-2)22-34(33-29)27-15-13-25(30)14-16-27/h11-18,20,22H,3-10,19H2,1H3/b26-20+.
What are the key properties of (E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile?
(E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 487.05 g/mol, XLogP of 8.50, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-chlorophenyl)-3-(4-decoxyphenyl)pyrazol-4-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 154601050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).