ethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate

C8H12F2N2O2 — CID 66738973

IUPACethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1C=CN(C)N1C(F)F
InChIInChI=1S/C8H12F2N2O2/c1-3-14-7(13)6-4-5-11(2)12(6)8(9)10/h4-6,8H,3H2,1-2H3
InChIKeyFNKLDRMNHXSESH-UHFFFAOYSA-N
MW206.19 g/mol
LogP0.82
Rot. Bonds3

About ethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate

ethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate (PubChem CID 66738973) has the molecular formula C8H12F2N2O2 and a molecular weight of 206.19 g/mol. Its IUPAC name is ethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate
PubChem CID66738973
Molecular FormulaC8H12F2N2O2
Molecular Weight206.19 g/mol
Exact Mass206.09
IUPAC Nameethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1C=CN(C)N1C(F)F
InChIInChI=1S/C8H12F2N2O2/c1-3-14-7(13)6-4-5-11(2)12(6)8(9)10/h4-6,8H,3H2,1-2H3
InChIKeyFNKLDRMNHXSESH-UHFFFAOYSA-N
XLogP0.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxy-1-methyl-3H-pyrazole-3-carboxylate
CID 70239734
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
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CID 161298426
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl 6-(2-hydroxypropyl)-1,6-dimethyl-2,5-dihydropyridine-2-carboxylate
CID 70227904
ethyl 5-hydroxycyclohex-3-ene-1-carboxylate
CID 72828488
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
trans-ethyl (1S,2S)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 131213145
ethyl (3S)-1-methyl-3-(trifluoromethyl)piperidine-4-carboxylate
CID 163219476
ethyl azetidine-1-carboxylate
CID 14088501

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate (CID 66738973) is ethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate is CCOC(=O)C1C=CN(C)N1C(F)F.
What is the InChIKey of ethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate?
The InChIKey is FNKLDRMNHXSESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O2/c1-3-14-7(13)6-4-5-11(2)12(6)8(9)10/h4-6,8H,3H2,1-2H3.
What are the key properties of ethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate?
ethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate has a molecular weight of 206.19 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(difluoromethyl)-1-methyl-3H-pyrazole-3-carboxylate is sourced from PubChem (CID 66738973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).