(Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile

C18H12N4O2 — CID 9027761

IUPAC(Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cnn(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12N4O2/c19-11-16(15-6-8-18(9-7-15)22(23)24)10-14-12-20-21(13-14)17-4-2-1-3-5-17/h1-10,12-13H/b16-10+
InChIKeyOKZOHKROUSPMFF-MHWRWJLKSA-N
MW316.32 g/mol
LogP3.84
Rot. Bonds4

About (Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile

(Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 9027761) has the molecular formula C18H12N4O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is (Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
PubChem CID9027761
Molecular FormulaC18H12N4O2
Molecular Weight316.32 g/mol
Exact Mass316.10
IUPAC Name(Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cnn(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12N4O2/c19-11-16(15-6-8-18(9-7-15)22(23)24)10-14-12-20-21(13-14)17-4-2-1-3-5-17/h1-10,12-13H/b16-10+
InChIKeyOKZOHKROUSPMFF-MHWRWJLKSA-N
XLogP3.84
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
(E)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214634
2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2959641
(Z)-2-(4-iodophenyl)-3-(4-nitrophenyl)prop-2-enenitrile
CID 2214633
(Z)-2-(4-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 977304
4-nitro-1-phenylpyrazole
CID 2755894
(Z)-3-(4-ethylphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1292563
(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126349888
(E)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9335233
(Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile
CID 12012670
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 17403320
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile (CID 9027761) is (Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile is N#C/C(=C\c1cnn(-c2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
The InChIKey is OKZOHKROUSPMFF-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H12N4O2/c19-11-16(15-6-8-18(9-7-15)22(23)24)10-14-12-20-21(13-14)17-4-2-1-3-5-17/h1-10,12-13H/b16-10+.
What are the key properties of (Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile?
(Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 316.32 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 9027761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).