2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate

C16H22F4N4O5 — CID 162225870

IUPAC2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate
SMILESC#CC(=O)OCC.CCOC(=O)c1cn(C)nc1C(F)F.CNNC(=O)C(F)F
InChIInChI=1S/C8H10F2N2O2.C5H6O2.C3H6F2N2O/c1-3-14-8(13)5-4-12(2)11-6(5)7(9)10;1-3-5(6)7-4-2;1-6-7-3(8)2(4)5/h4,7H,3H2,1-2H3;1H,4H2,2H3;2,6H,1H3,(H,7,8)
InChIKeyZUTGHYSEBBABEK-UHFFFAOYSA-N
MW426.37 g/mol
LogP1.22
Rot. Bonds6

About 2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate

2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate (PubChem CID 162225870) has the molecular formula C16H22F4N4O5 and a molecular weight of 426.37 g/mol. Its IUPAC name is 2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate.

Molecular Properties

Compound Name2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate
PubChem CID162225870
Molecular FormulaC16H22F4N4O5
Molecular Weight426.37 g/mol
Exact Mass426.15
IUPAC Name2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate
SMILESC#CC(=O)OCC.CCOC(=O)c1cn(C)nc1C(F)F.CNNC(=O)C(F)F
InChIInChI=1S/C8H10F2N2O2.C5H6O2.C3H6F2N2O/c1-3-14-8(13)5-4-12(2)11-6(5)7(9)10;1-3-5(6)7-4-2;1-6-7-3(8)2(4)5/h4,7H,3H2,1-2H3;1H,4H2,2H3;2,6H,1H3,(H,7,8)
InChIKeyZUTGHYSEBBABEK-UHFFFAOYSA-N
XLogP1.22
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate?
The IUPAC name of 2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate (CID 162225870) is 2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate.
What is the SMILES notation for 2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate?
The canonical SMILES for 2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate is C#CC(=O)OCC.CCOC(=O)c1cn(C)nc1C(F)F.CNNC(=O)C(F)F.
What is the InChIKey of 2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate?
The InChIKey is ZUTGHYSEBBABEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2N2O2.C5H6O2.C3H6F2N2O/c1-3-14-8(13)5-4-12(2)11-6(5)7(9)10;1-3-5(6)7-4-2;1-6-7-3(8)2(4)5/h4,7H,3H2,1-2H3;1H,4H2,2H3;2,6H,1H3,(H,7,8).
What are the key properties of 2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate?
2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate has a molecular weight of 426.37 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N'-methylacetohydrazide;ethyl 3-(difluoromethyl)-1-methylpyrazole-4-carboxylate;ethyl prop-2-ynoate is sourced from PubChem (CID 162225870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).