2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide

C11H16FN3O — CID 176758025

IUPAC2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
SMILESC=C(Cn1cc(F)cn1)C(=O)NCC(C)C
InChIInChI=1S/C11H16FN3O/c1-8(2)4-13-11(16)9(3)6-15-7-10(12)5-14-15/h5,7-8H,3-4,6H2,1-2H3,(H,13,16)
InChIKeyVILMMLNAKFEUNA-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.35
Rot. Bonds5

About 2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide

2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide (PubChem CID 176758025) has the molecular formula C11H16FN3O and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
PubChem CID176758025
Molecular FormulaC11H16FN3O
Molecular Weight225.27 g/mol
Exact Mass225.13
IUPAC Name2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide
SMILESC=C(Cn1cc(F)cn1)C(=O)NCC(C)C
InChIInChI=1S/C11H16FN3O/c1-8(2)4-13-11(16)9(3)6-15-7-10(12)5-14-15/h5,7-8H,3-4,6H2,1-2H3,(H,13,16)
InChIKeyVILMMLNAKFEUNA-UHFFFAOYSA-N
XLogP1.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.35
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 2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide?
The IUPAC name of 2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide (CID 176758025) is 2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide.
What is the SMILES notation for 2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide?
The canonical SMILES for 2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide is C=C(Cn1cc(F)cn1)C(=O)NCC(C)C.
What is the InChIKey of 2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide?
The InChIKey is VILMMLNAKFEUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O/c1-8(2)4-13-11(16)9(3)6-15-7-10(12)5-14-15/h5,7-8H,3-4,6H2,1-2H3,(H,13,16).
What are the key properties of 2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide?
2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide has a molecular weight of 225.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoropyrazol-1-yl)methyl]-N-(2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 176758025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).