3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

C19H12F3N5O2 — CID 103598541

IUPAC3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCn1cc(C=C(C#N)c2ccc(C(F)(F)F)cn2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H12F3N5O2/c1-26-11-14(18(25-26)12-2-5-16(6-3-12)27(28)29)8-13(9-23)17-7-4-15(10-24-17)19(20,21)22/h2-8,10-11H,1H3
InChIKeyPBVQWNZRWOJSHJ-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.47
Rot. Bonds4

About 3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile

3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (PubChem CID 103598541) has the molecular formula C19H12F3N5O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
PubChem CID103598541
Molecular FormulaC19H12F3N5O2
Molecular Weight399.33 g/mol
Exact Mass399.09
IUPAC Name3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
SMILESCn1cc(C=C(C#N)c2ccc(C(F)(F)F)cn2)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H12F3N5O2/c1-26-11-14(18(25-26)12-2-5-16(6-3-12)27(28)29)8-13(9-23)17-7-4-15(10-24-17)19(20,21)22/h2-8,10-11H,1H3
InChIKeyPBVQWNZRWOJSHJ-UHFFFAOYSA-N
XLogP4.47
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]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

(Z)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662588
(E)-3-(1-methyl-3-propan-2-ylpyrazol-4-yl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 47046234
(Z)-3-(5-hydroxy-2-nitrophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 132969970
(Z)-3-[5-(3-nitrophenyl)furan-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662569
(Z)-3-(2-bromophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662545
(Z)-3-(2,6-dichlorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662540
(Z)-3-naphthalen-1-yl-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662512
(Z)-3-(4-methylsulfanylphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662539
(Z)-2-(5-nitro-2-pyridinyl)-3-phenylprop-2-enenitrile
CID 12012670
(E)-3-(4-propan-2-yloxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 74766351
(Z)-3-[2-(4-hydroxy-3-methoxyphenyl)-5-nitrophenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enenitrile
CID 142697220
(Z)-3-[4-(dimethylamino)phenyl]-2-(5-nitro-2-pyridinyl)prop-2-enenitrile
CID 12014966

Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The IUPAC name of 3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile (CID 103598541) is 3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile.
What is the SMILES notation for 3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The canonical SMILES for 3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is Cn1cc(C=C(C#N)c2ccc(C(F)(F)F)cn2)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
The InChIKey is PBVQWNZRWOJSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N5O2/c1-26-11-14(18(25-26)12-2-5-16(6-3-12)27(28)29)8-13(9-23)17-7-4-15(10-24-17)19(20,21)22/h2-8,10-11H,1H3.
What are the key properties of 3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile?
3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile has a molecular weight of 399.33 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile is sourced from PubChem (CID 103598541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).