2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide

C23H21FN4O3 — CID 5051715

IUPAC2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=Cc2cn[nH]c2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H21FN4O3/c1-30-20-8-3-15(11-21(20)31-2)9-10-26-23(29)17(13-25)12-18-14-27-28-22(18)16-4-6-19(24)7-5-16/h3-8,11-12,14H,9-10H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyBSZRTNHSXVOBFH-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.50
Rot. Bonds8

About 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide

2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide (PubChem CID 5051715) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
PubChem CID5051715
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(CCNC(=O)C(C#N)=Cc2cn[nH]c2-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H21FN4O3/c1-30-20-8-3-15(11-21(20)31-2)9-10-26-23(29)17(13-25)12-18-14-27-28-22(18)16-4-6-19(24)7-5-16/h3-8,11-12,14H,9-10H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyBSZRTNHSXVOBFH-UHFFFAOYSA-N
XLogP3.50
TPSA100.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 47495325
2-cyano-3-(2,3-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 72689106
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 2389556
(E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 17373513
(Z)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108836492
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 74283643
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17368997
(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 27526710
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277532
3-(4-tert-butylphenyl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 4072378
N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 55477518
(Z)-3-(4-aminoanilino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836148

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide (CID 5051715) is 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide is COc1ccc(CCNC(=O)C(C#N)=Cc2cn[nH]c2-c2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide?
The InChIKey is BSZRTNHSXVOBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-30-20-8-3-15(11-21(20)31-2)9-10-26-23(29)17(13-25)12-18-14-27-28-22(18)16-4-6-19(24)7-5-16/h3-8,11-12,14H,9-10H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide?
2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide has a molecular weight of 420.44 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 5051715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).