ethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate

C10H15FN2O2 — CID 53302135

IUPACethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)(C)C)c1F
InChIInChI=1S/C10H15FN2O2/c1-5-15-9(14)7-6-12-13(8(7)11)10(2,3)4/h6H,5H2,1-4H3
InChIKeyXRLOROKBXLDPFV-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.95
Rot. Bonds2

About ethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate

ethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate (PubChem CID 53302135) has the molecular formula C10H15FN2O2 and a molecular weight of 214.24 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate
PubChem CID53302135
Molecular FormulaC10H15FN2O2
Molecular Weight214.24 g/mol
Exact Mass214.11
IUPAC Nameethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)(C)C)c1F
InChIInChI=1S/C10H15FN2O2/c1-5-15-9(14)7-6-12-13(8(7)11)10(2,3)4/h6H,5H2,1-4H3
InChIKeyXRLOROKBXLDPFV-UHFFFAOYSA-N
XLogP1.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-methyl-1H-pyrazole-4-carboxylate
CID 10130004
ethyl 1-methyl-1H-pyrazole-4-carboxylate
CID 11116265
Ethyl 5-Chloro-1-methyl-1H-pyrazole-4-carboxylate
CID 2758821
ethyl 5-amino-1-(tert-butyl)-1H-pyrazole-4-carboxylate
CID 13809946
Ethyl 5-Bromo-1-methyl-1H-pyrazole-4-carboxylate
CID 53302113
ethyl 1-tert-butyl-5-iodo-1H-pyrazole-4-carboxylate
CID 67491466
ethyl 5-bromo-1-ethyl-1H-pyrazole-4-carboxylate
CID 89816380
ethyl 1-(difluoromethyl)-1H-pyrazole-4-carboxylate
CID 14616551
ethyl 1-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 14616553
Methyl 1-(difluoromethyl)pyrazole-4-carboxylate
CID 132273282
ethyl 1-(2-cyanoethyl)-1H-pyrazole-4-carboxylate
CID 71756324
5-fluoro-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 115013975

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate (CID 53302135) is ethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate is CCOC(=O)c1cnn(C(C)(C)C)c1F.
What is the InChIKey of ethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate?
The InChIKey is XRLOROKBXLDPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O2/c1-5-15-9(14)7-6-12-13(8(7)11)10(2,3)4/h6H,5H2,1-4H3.
What are the key properties of ethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate?
ethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate has a molecular weight of 214.24 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-5-fluoropyrazole-4-carboxylate is sourced from PubChem (CID 53302135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).