N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide

C20H18FN3O — CID 169043341

IUPACN-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2ccc(F)cc2)cc1-c1ccn(C)n1
InChIInChI=1S/C20H18FN3O/c1-3-20(25)22-13-16-5-4-15(14-6-8-17(21)9-7-14)12-18(16)19-10-11-24(2)23-19/h3-12H,1,13H2,2H3,(H,22,25)
InChIKeyHJMDEXZSSGCCIQ-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.70
Rot. Bonds5

About N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide

N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide (PubChem CID 169043341) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide
PubChem CID169043341
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC NameN-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2ccc(F)cc2)cc1-c1ccn(C)n1
InChIInChI=1S/C20H18FN3O/c1-3-20(25)22-13-16-5-4-15(14-6-8-17(21)9-7-14)12-18(16)19-10-11-24(2)23-19/h3-12H,1,13H2,2H3,(H,22,25)
InChIKeyHJMDEXZSSGCCIQ-UHFFFAOYSA-N
XLogP3.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide (CID 169043341) is N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2ccc(F)cc2)cc1-c1ccn(C)n1.
What is the InChIKey of N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide?
The InChIKey is HJMDEXZSSGCCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-3-20(25)22-13-16-5-4-15(14-6-8-17(21)9-7-14)12-18(16)19-10-11-24(2)23-19/h3-12H,1,13H2,2H3,(H,22,25).
What are the key properties of N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide?
N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 335.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-2-(1-methylpyrazol-3-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 169043341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).