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

C16H18FN3O — CID 1224573

IUPAC(E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCc1nn(C)c(C)c1CNC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C16H18FN3O/c1-11-14(12(2)20(3)19-11)10-18-16(21)9-8-13-6-4-5-7-15(13)17/h4-9H,10H2,1-3H3,(H,18,21)/b9-8+
InChIKeyAOZMOYGFRYVFAF-CMDGGOBGSA-N
MW287.34 g/mol
LogP2.51
Rot. Bonds4

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

(E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 1224573) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID1224573
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name(E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCc1nn(C)c(C)c1CNC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C16H18FN3O/c1-11-14(12(2)20(3)19-11)10-18-16(21)9-8-13-6-4-5-7-15(13)17/h4-9H,10H2,1-3H3,(H,18,21)/b9-8+
InChIKeyAOZMOYGFRYVFAF-CMDGGOBGSA-N
XLogP2.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.51
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 (E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide (CID 1224573) is (E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide is Cc1nn(C)c(C)c1CNC(=O)/C=C/c1ccccc1F.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is AOZMOYGFRYVFAF-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-11-14(12(2)20(3)19-11)10-18-16(21)9-8-13-6-4-5-7-15(13)17/h4-9H,10H2,1-3H3,(H,18,21)/b9-8+.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 287.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 1224573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).