N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide

C9H9F2N3O — CID 146098226

IUPACN-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1cn[nH]c1C(F)F
InChIInChI=1S/C9H9F2N3O/c1-2-3-7(15)12-4-6-5-13-14-8(6)9(10)11/h5,9H,4H2,1H3,(H,12,15)(H,13,14)
InChIKeyDOLDYFINUXVPFO-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.99
Rot. Bonds3

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

N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide (PubChem CID 146098226) has the molecular formula C9H9F2N3O and a molecular weight of 213.19 g/mol. Its IUPAC name is N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide
PubChem CID146098226
Molecular FormulaC9H9F2N3O
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC NameN-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1cn[nH]c1C(F)F
InChIInChI=1S/C9H9F2N3O/c1-2-3-7(15)12-4-6-5-13-14-8(6)9(10)11/h5,9H,4H2,1H3,(H,12,15)(H,13,14)
InChIKeyDOLDYFINUXVPFO-UHFFFAOYSA-N
XLogP0.99
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-1-[4-[(5-methyl-1H-pyrazol-4-yl)methylamino]piperidin-1-yl]propan-1-one
CID 43747825
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
1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one
CID 86808415
N-tert-butyl-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetamide
CID 86808840
N-Methyl-N-[(3-methyl-1H-pyrazol-4-YL)methyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
CID 91771454
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
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide
CID 4437626
N-methyl-1-(3-(trifluoromethyl)-1H-pyrazol-4-yl)methanamine
CID 66440243

Frequently Asked Questions

What is the IUPAC name of N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide?
The IUPAC name of N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide (CID 146098226) is N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide.
What is the SMILES notation for N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide?
The canonical SMILES for N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide is CC#CC(=O)NCc1cn[nH]c1C(F)F.
What is the InChIKey of N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide?
The InChIKey is DOLDYFINUXVPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O/c1-2-3-7(15)12-4-6-5-13-14-8(6)9(10)11/h5,9H,4H2,1H3,(H,12,15)(H,13,14).
What are the key properties of N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide?
N-[[5-(difluoromethyl)-1H-pyrazol-4-yl]methyl]but-2-ynamide has a molecular weight of 213.19 g/mol, XLogP of 0.99, 3 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]but-2-ynamide is sourced from PubChem (CID 146098226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).