N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide

C8H9F2N3O — CID 146095247

IUPACN-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cn[nH]c1C(F)F
InChIInChI=1S/C8H9F2N3O/c1-2-6(14)11-3-5-4-12-13-7(5)8(9)10/h2,4,8H,1,3H2,(H,11,14)(H,12,13)
InChIKeyGZKIXAPCUBXBSH-UHFFFAOYSA-N
MW201.18 g/mol
LogP1.15
Rot. Bonds4

About N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide

N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide (PubChem CID 146095247) has the molecular formula C8H9F2N3O and a molecular weight of 201.18 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide
PubChem CID146095247
Molecular FormulaC8H9F2N3O
Molecular Weight201.18 g/mol
Exact Mass201.07
IUPAC NameN-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cn[nH]c1C(F)F
InChIInChI=1S/C8H9F2N3O/c1-2-6(14)11-3-5-4-12-13-7(5)8(9)10/h2,4,8H,1,3H2,(H,11,14)(H,12,13)
InChIKeyGZKIXAPCUBXBSH-UHFFFAOYSA-N
XLogP1.15
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-N-propan-2-ylacetamide
CID 43663763
2-Methyl-N-((3-methyl-1h-pyrazol-4-yl)methyl)pentanamide
CID 60767988
N',N'-diethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanediamide
CID 75425496
N-tert-butyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetamide
CID 86808840
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-[methyl(2,2,2-trifluoroethyl)amino]propanamide
CID 121535442
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxamide
CID 138034045
(2R)-3,3,3-trifluoro-2-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 164642527
5-(difluoromethyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 68918114
N-ethyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 142786101
5-(difluoromethyl)-N-ethyl-1H-pyrazole-4-carboxamide
CID 142786102
2-(3,3-difluorocyclobutyl)-6-(1H-pyrazol-4-yl)pyridazin-3-one
CID 175957538
2,2,2-trifluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43663422

Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide (CID 146095247) is N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cn[nH]c1C(F)F.
What is the InChIKey of N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide?
The InChIKey is GZKIXAPCUBXBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N3O/c1-2-6(14)11-3-5-4-12-13-7(5)8(9)10/h2,4,8H,1,3H2,(H,11,14)(H,12,13).
What are the key properties of N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide?
N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide has a molecular weight of 201.18 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 146095247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).