ethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate

C7H7BrF2N2O2 — CID 163321016

IUPACethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(F)F)c1Br
InChIInChI=1S/C7H7BrF2N2O2/c1-2-14-6(13)4-3-11-12(5(4)8)7(9)10/h3,7H,2H2,1H3
InChIKeyYQETXXVVTKFBEC-UHFFFAOYSA-N
MW269.05 g/mol
LogP2.22
Rot. Bonds3

About ethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate

ethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate (PubChem CID 163321016) has the molecular formula C7H7BrF2N2O2 and a molecular weight of 269.05 g/mol. Its IUPAC name is ethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate
PubChem CID163321016
Molecular FormulaC7H7BrF2N2O2
Molecular Weight269.05 g/mol
Exact Mass267.97
IUPAC Nameethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(F)F)c1Br
InChIInChI=1S/C7H7BrF2N2O2/c1-2-14-6(13)4-3-11-12(5(4)8)7(9)10/h3,7H,2H2,1H3
InChIKeyYQETXXVVTKFBEC-UHFFFAOYSA-N
XLogP2.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 10130004
CID 10130004
CID 11116265
CID 11116265
CID 19754748
CID 19754748
CID 24799526
CID 24799526
CID 53302113
CID 53302113
CID 59679572
CID 59679572
CID 89816380
CID 89816380
CID 14616551
CID 14616551
CID 14616553
CID 14616553
CID 132273282
CID 132273282
CID 84076224
CID 84076224
CID 162419616
CID 162419616

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate (CID 163321016) is ethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(F)F)c1Br.
What is the InChIKey of ethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate?
The InChIKey is YQETXXVVTKFBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2N2O2/c1-2-14-6(13)4-3-11-12(5(4)8)7(9)10/h3,7H,2H2,1H3.
What are the key properties of ethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate?
ethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate has a molecular weight of 269.05 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-1-(difluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 163321016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).