3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile

C26H18N4O — CID 171919271

IUPAC3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2oc(C(C#N)=Cc3cn(-c4ccccc4)nc3-c3ccccc3)nc2c1
InChIInChI=1S/C26H18N4O/c1-18-12-13-24-23(14-18)28-26(31-24)20(16-27)15-21-17-30(22-10-6-3-7-11-22)29-25(21)19-8-4-2-5-9-19/h2-15,17H,1H3
InChIKeyOUSNHVPGFMFXNN-UHFFFAOYSA-N
MW402.46 g/mol
LogP6.05
Rot. Bonds4

About 3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile

3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile (PubChem CID 171919271) has the molecular formula C26H18N4O and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile
PubChem CID171919271
Molecular FormulaC26H18N4O
Molecular Weight402.46 g/mol
Exact Mass402.15
IUPAC Name3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2oc(C(C#N)=Cc3cn(-c4ccccc4)nc3-c3ccccc3)nc2c1
InChIInChI=1S/C26H18N4O/c1-18-12-13-24-23(14-18)28-26(31-24)20(16-27)15-21-17-30(22-10-6-3-7-11-22)29-25(21)19-8-4-2-5-9-19/h2-15,17H,1H3
InChIKeyOUSNHVPGFMFXNN-UHFFFAOYSA-N
XLogP6.05
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.05
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

(Z)-2-(2-fluorophenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 2091693
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 7912313
(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
CID 40630796
(Z)-3-(1,3-diphenylpyrazol-4-yl)-2-imidazo[1,2-a]pyridin-2-ylprop-2-enenitrile
CID 25369775
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135765506
2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile
CID 904285
(E)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]-2-methylsulfonylprop-2-enenitrile
CID 8828486
2-(1H-benzimidazol-2-yl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 4709642
(E)-2-(3,4-dimethoxyphenyl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18807122
(E)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonylprop-2-enenitrile
CID 8828373
(Z)-3-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135650152

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile (CID 171919271) is 3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile is Cc1ccc2oc(C(C#N)=Cc3cn(-c4ccccc4)nc3-c3ccccc3)nc2c1.
What is the InChIKey of 3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile?
The InChIKey is OUSNHVPGFMFXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O/c1-18-12-13-24-23(14-18)28-26(31-24)20(16-27)15-21-17-30(22-10-6-3-7-11-22)29-25(21)19-8-4-2-5-9-19/h2-15,17H,1H3.
What are the key properties of 3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile?
3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile has a molecular weight of 402.46 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diphenylpyrazol-4-yl)-2-(5-methyl-1,3-benzoxazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 171919271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).