(E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

C16H13ClF3N3O2 — CID 1485312

IUPAC(E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C\c2c(C(F)(F)F)nn(C)c2Cl)cc1OC
InChIInChI=1S/C16H13ClF3N3O2/c1-23-15(17)11(14(22-23)16(18,19)20)6-10(8-21)9-4-5-12(24-2)13(7-9)25-3/h4-7H,1-3H3/b10-6-
InChIKeyVCVVZQPZZPGGJD-POHAHGRESA-N
MW371.75 g/mol
LogP4.17
Rot. Bonds4

About (E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

(E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 1485312) has the molecular formula C16H13ClF3N3O2 and a molecular weight of 371.75 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID1485312
Molecular FormulaC16H13ClF3N3O2
Molecular Weight371.75 g/mol
Exact Mass371.06
IUPAC Name(E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C\c2c(C(F)(F)F)nn(C)c2Cl)cc1OC
InChIInChI=1S/C16H13ClF3N3O2/c1-23-15(17)11(14(22-23)16(18,19)20)6-10(8-21)9-4-5-12(24-2)13(7-9)25-3/h4-7H,1-3H3/b10-6-
InChIKeyVCVVZQPZZPGGJD-POHAHGRESA-N
XLogP4.17
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
CID 102248892
(Z)-2-(3,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enenitrile
CID 6299125
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)thiophen-2-yl]prop-2-enenitrile;hydrochloride
CID 67226787
(Z)-2-(3,4-dimethoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)furan-2-yl]prop-2-enenitrile
CID 11965496
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
(Z)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 21206013
3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 67228375
(E)-2-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 124582758
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 870519
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 39114487

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 1485312) is (E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C(C#N)=C\c2c(C(F)(F)F)nn(C)c2Cl)cc1OC.
What is the InChIKey of (E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is VCVVZQPZZPGGJD-POHAHGRESA-N. The full InChI is InChI=1S/C16H13ClF3N3O2/c1-23-15(17)11(14(22-23)16(18,19)20)6-10(8-21)9-4-5-12(24-2)13(7-9)25-3/h4-7H,1-3H3/b10-6-.
What are the key properties of (E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
(E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 371.75 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 1485312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).