N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide

C9H11F2N3O — CID 139015559

IUPACN-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(C(F)F)nn1C
InChIInChI=1S/C9H11F2N3O/c1-3-8(15)12-5-6-4-7(9(10)11)13-14(6)2/h3-4,9H,1,5H2,2H3,(H,12,15)
InChIKeyMBIGEYYDEJHNGE-UHFFFAOYSA-N
MW215.20 g/mol
LogP1.16
Rot. Bonds4

About N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide

N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide (PubChem CID 139015559) has the molecular formula C9H11F2N3O and a molecular weight of 215.20 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide
PubChem CID139015559
Molecular FormulaC9H11F2N3O
Molecular Weight215.20 g/mol
Exact Mass215.09
IUPAC NameN-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(C(F)F)nn1C
InChIInChI=1S/C9H11F2N3O/c1-3-8(15)12-5-6-4-7(9(10)11)13-14(6)2/h3-4,9H,1,5H2,2H3,(H,12,15)
InChIKeyMBIGEYYDEJHNGE-UHFFFAOYSA-N
XLogP1.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.16
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-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide (CID 139015559) is N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(C(F)F)nn1C.
What is the InChIKey of N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide?
The InChIKey is MBIGEYYDEJHNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O/c1-3-8(15)12-5-6-4-7(9(10)11)13-14(6)2/h3-4,9H,1,5H2,2H3,(H,12,15).
What are the key properties of N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide?
N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide has a molecular weight of 215.20 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 139015559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).