(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C17H20FN3O — CID 34486281

IUPAC(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccc(CNC(=O)/C=C/c2c(C)nn(C)c2C)cc1F
InChIInChI=1S/C17H20FN3O/c1-11-5-6-14(9-16(11)18)10-19-17(22)8-7-15-12(2)20-21(4)13(15)3/h5-9H,10H2,1-4H3,(H,19,22)/b8-7+
InChIKeyHJJFGIKOODQPTC-BQYQJAHWSA-N
MW301.37 g/mol
LogP2.81
Rot. Bonds4

About (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 34486281) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID34486281
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1ccc(CNC(=O)/C=C/c2c(C)nn(C)c2C)cc1F
InChIInChI=1S/C17H20FN3O/c1-11-5-6-14(9-16(11)18)10-19-17(22)8-7-15-12(2)20-21(4)13(15)3/h5-9H,10H2,1-4H3,(H,19,22)/b8-7+
InChIKeyHJJFGIKOODQPTC-BQYQJAHWSA-N
XLogP2.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.81
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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Related Compounds

(E)-N-(1H-pyrrol-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 106385586
(E)-N-[(2-chlorophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26692075
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
N-(2-fluoro-5-methylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 71904696
(E)-N-(3-phenoxypropyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 47013784
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(3,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 51305031
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792453
(E)-N-(4-ethylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26697174
N-(1H-imidazol-5-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77075635
(E)-N-[(2-hydroxy-5-nitrophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 9116933
(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43072488

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 34486281) is (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1ccc(CNC(=O)/C=C/c2c(C)nn(C)c2C)cc1F.
What is the InChIKey of (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is HJJFGIKOODQPTC-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-11-5-6-14(9-16(11)18)10-19-17(22)8-7-15-12(2)20-21(4)13(15)3/h5-9H,10H2,1-4H3,(H,19,22)/b8-7+.
What are the key properties of (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 301.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-fluoro-4-methylphenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 34486281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).