methyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate

C10H11F2N3O3 — CID 118667819

IUPACmethyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1ccnn1C(F)F
InChIInChI=1S/C10H11F2N3O3/c1-18-8(16)3-2-5-13-9(17)7-4-6-14-15(7)10(11)12/h2-4,6,10H,5H2,1H3,(H,13,17)/b3-2+
InChIKeyHQUQHHSYSZFPNG-NSCUHMNNSA-N
MW259.21 g/mol
LogP0.74
Rot. Bonds5

About methyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate

methyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate (PubChem CID 118667819) has the molecular formula C10H11F2N3O3 and a molecular weight of 259.21 g/mol. Its IUPAC name is methyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate
PubChem CID118667819
Molecular FormulaC10H11F2N3O3
Molecular Weight259.21 g/mol
Exact Mass259.08
IUPAC Namemethyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1ccnn1C(F)F
InChIInChI=1S/C10H11F2N3O3/c1-18-8(16)3-2-5-13-9(17)7-4-6-14-15(7)10(11)12/h2-4,6,10H,5H2,1H3,(H,13,17)/b3-2+
InChIKeyHQUQHHSYSZFPNG-NSCUHMNNSA-N
XLogP0.74
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 2060975
methyl 4-oxo-4H,5H-pyrazolo[1,5-a]pyrazine-7-carboxylate
CID 154872964
2-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]pyrazole-3-carboxamide
CID 72151204
N-(6-methoxyhexyl)-2-methylpyrazole-3-carboxamide
CID 137640519
N-cyclopropyl-1-methyl-1H-pyrazole-5-carboxamide
CID 19475563
2-(difluoromethyl)-N-[(2S)-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide
CID 51390284
1-propan-2-yl-N-[(2S)-1-(2,2,2-trifluoroethoxy)butan-2-yl]pyrazole-3-carboxamide
CID 125144517
N-(2-sulfanylethyl)-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
CID 177679645
N-(2-sulfanylethyl)-2-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
CID 177679904
N-[3-(diethylamino)propyl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 19584425
1-ethyl-N-{1-[(2,2,2-trifluoroethoxy)methyl]-1H-pyrazol-4-yl}-1H-pyrazole-5-carboxamide
CID 19584491
2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazole-3-carboxamide
CID 138993400

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate (CID 118667819) is methyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1ccnn1C(F)F.
What is the InChIKey of methyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate?
The InChIKey is HQUQHHSYSZFPNG-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11F2N3O3/c1-18-8(16)3-2-5-13-9(17)7-4-6-14-15(7)10(11)12/h2-4,6,10H,5H2,1H3,(H,13,17)/b3-2+.
What are the key properties of methyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate has a molecular weight of 259.21 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 118667819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).