ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate

C12H18F2N2O2 — CID 130229665

IUPACethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nn1CC(F)F
InChIInChI=1S/C12H18F2N2O2/c1-5-18-11(17)8-6-9(12(2,3)4)15-16(8)7-10(13)14/h6,10H,5,7H2,1-4H3
InChIKeyCMXPOTWWZGFOEK-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.62
Rot. Bonds4

About ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate

ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate (PubChem CID 130229665) has the molecular formula C12H18F2N2O2 and a molecular weight of 260.28 g/mol. Its IUPAC name is ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate
PubChem CID130229665
Molecular FormulaC12H18F2N2O2
Molecular Weight260.28 g/mol
Exact Mass260.13
IUPAC Nameethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nn1CC(F)F
InChIInChI=1S/C12H18F2N2O2/c1-5-18-11(17)8-6-9(12(2,3)4)15-16(8)7-10(13)14/h6,10H,5,7H2,1-4H3
InChIKeyCMXPOTWWZGFOEK-UHFFFAOYSA-N
XLogP2.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate
CID 59588876
ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate
CID 162420898
ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate
CID 162420904
ethyl 1-ethyl-3-propan-2-ylpyrazole-5-carboxylate
CID 112727118
ethyl 2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 42877159
ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate
CID 90002278
2-(2,2-difluoroethyl)-5-methylpyrazole-3-carboxylic acid
CID 59398486
ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-5-carboxylate
CID 177001930
methyl 1-(2,2-difluoroethyl)-3-nitropyrazole-5-carboxylate
CID 146569735
ethyl 3-amino-1-(2,2-difluoroethyl)pyrazole-4-carboxylate
CID 97298350
ethyl 3-[tert-butyl(dimethyl)silyl]oxy-1-propylpyrazole-5-carboxylate
CID 123183262
3-amino-1-(2,2-difluoroethyl)pyrazole-5-carboxamide
CID 154882182

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate (CID 130229665) is ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(C(C)(C)C)nn1CC(F)F.
What is the InChIKey of ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate?
The InChIKey is CMXPOTWWZGFOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2/c1-5-18-11(17)8-6-9(12(2,3)4)15-16(8)7-10(13)14/h6,10H,5,7H2,1-4H3.
What are the key properties of ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate?
ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate has a molecular weight of 260.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 130229665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).