(Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile

C20H15FN4O2 — CID 9027753

IUPAC(Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C(\C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15FN4O2/c1-13-20(14(2)24(23-13)18-9-5-17(21)6-10-18)11-16(12-22)15-3-7-19(8-4-15)25(26)27/h3-11H,1-2H3/b16-11+
InChIKeyVIJYDUAKCXZNOC-LFIBNONCSA-N
MW362.36 g/mol
LogP4.60
Rot. Bonds4

About (Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 9027753) has the molecular formula C20H15FN4O2 and a molecular weight of 362.36 g/mol. Its IUPAC name is (Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID9027753
Molecular FormulaC20H15FN4O2
Molecular Weight362.36 g/mol
Exact Mass362.12
IUPAC Name(Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C(\C#N)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15FN4O2/c1-13-20(14(2)24(23-13)18-9-5-17(21)6-10-18)11-16(12-22)15-3-7-19(8-4-15)25(26)27/h3-11H,1-2H3/b16-11+
InChIKeyVIJYDUAKCXZNOC-LFIBNONCSA-N
XLogP4.60
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.60
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

methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 60601149
(E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
CID 9337477
N-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 9194780
(Z)-3-amino-3-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]prop-2-enenitrile
CID 100989258
3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2951580
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446314
[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]-phenylmethanone
CID 10734536
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
CID 3771083
(Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977770
4-[4-[(E)-2-(4-fluorophenyl)ethenyl]-3,5-dimethylpyrazol-1-yl]benzonitrile
CID 68991867
(Z)-2-(4-nitrophenyl)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 977304

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 9027753) is (Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C(\C#N)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is VIJYDUAKCXZNOC-LFIBNONCSA-N. The full InChI is InChI=1S/C20H15FN4O2/c1-13-20(14(2)24(23-13)18-9-5-17(21)6-10-18)11-16(12-22)15-3-7-19(8-4-15)25(26)27/h3-11H,1-2H3/b16-11+.
What are the key properties of (Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 362.36 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 9027753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).