methyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate

C9H11F3N4O — CID 137250063

IUPACmethyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate
SMILESCOC(C)=NN=C(C)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C9H11F3N4O/c1-5(13-14-6(2)17-3)7-4-8(16-15-7)9(10,11)12/h4H,1-3H3,(H,15,16)
InChIKeyWXGICESUJFXVBP-UHFFFAOYSA-N
MW248.21 g/mol
LogP2.22
Rot. Bonds2

About methyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate

methyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate (PubChem CID 137250063) has the molecular formula C9H11F3N4O and a molecular weight of 248.21 g/mol. Its IUPAC name is methyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate.

Molecular Properties

Compound Namemethyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate
PubChem CID137250063
Molecular FormulaC9H11F3N4O
Molecular Weight248.21 g/mol
Exact Mass248.09
IUPAC Namemethyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate
SMILESCOC(C)=NN=C(C)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C9H11F3N4O/c1-5(13-14-6(2)17-3)7-4-8(16-15-7)9(10,11)12/h4H,1-3H3,(H,15,16)
InChIKeyWXGICESUJFXVBP-UHFFFAOYSA-N
XLogP2.22
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate?
The IUPAC name of methyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate (CID 137250063) is methyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate.
What is the SMILES notation for methyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate?
The canonical SMILES for methyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate is COC(C)=NN=C(C)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of methyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate?
The InChIKey is WXGICESUJFXVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O/c1-5(13-14-6(2)17-3)7-4-8(16-15-7)9(10,11)12/h4H,1-3H3,(H,15,16).
What are the key properties of methyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate?
methyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate has a molecular weight of 248.21 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]ethylidene]ethanehydrazonate is sourced from PubChem (CID 137250063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).