(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide

C23H21FN4O3 — CID 92534730

IUPAC(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2c(C)nn(-c3ccc(F)cc3)c2C)cc1OC
InChIInChI=1S/C23H21FN4O3/c1-14-20(15(2)28(27-14)19-8-5-17(24)6-9-19)11-16(13-25)23(29)26-18-7-10-21(30-3)22(12-18)31-4/h5-12H,1-4H3,(H,26,29)/b16-11+
InChIKeyXNFAIWRXMYSNMY-LFIBNONCSA-N
MW420.44 g/mol
LogP4.19
Rot. Bonds6

About (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide

(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 92534730) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID92534730
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2c(C)nn(-c3ccc(F)cc3)c2C)cc1OC
InChIInChI=1S/C23H21FN4O3/c1-14-20(15(2)28(27-14)19-8-5-17(24)6-9-19)11-16(13-25)23(29)26-18-7-10-21(30-3)22(12-18)31-4/h5-12H,1-4H3,(H,26,29)/b16-11+
InChIKeyXNFAIWRXMYSNMY-LFIBNONCSA-N
XLogP4.19
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide 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

methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 60601149
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 3599697
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 876890
(E)-2-(2-fluorobenzoyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
CID 9337477
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
(Z)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 2445116
(E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 78906091
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7481192
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 7912177
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
N-(3-chloro-4-methoxyphenyl)-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 26245553

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (CID 92534730) is (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2c(C)nn(-c3ccc(F)cc3)c2C)cc1OC.
What is the InChIKey of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is XNFAIWRXMYSNMY-LFIBNONCSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-14-20(15(2)28(27-14)19-8-5-17(24)6-9-19)11-16(13-25)23(29)26-18-7-10-21(30-3)22(12-18)31-4/h5-12H,1-4H3,(H,26,29)/b16-11+.
What are the key properties of (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 420.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 92534730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).