ethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate

C13H10BrF3N2O2 — CID 122508583

IUPACethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C13H10BrF3N2O2/c1-2-21-12(20)11-10(13(15,16)17)7-19(18-11)9-5-3-4-8(14)6-9/h3-7H,2H2,1H3
InChIKeyZMZHQDQWDVRPIR-UHFFFAOYSA-N
MW363.13 g/mol
LogP3.83
Rot. Bonds3

About ethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate

ethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate (PubChem CID 122508583) has the molecular formula C13H10BrF3N2O2 and a molecular weight of 363.13 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate
PubChem CID122508583
Molecular FormulaC13H10BrF3N2O2
Molecular Weight363.13 g/mol
Exact Mass361.99
IUPAC Nameethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C13H10BrF3N2O2/c1-2-21-12(20)11-10(13(15,16)17)7-19(18-11)9-5-3-4-8(14)6-9/h3-7H,2H2,1H3
InChIKeyZMZHQDQWDVRPIR-UHFFFAOYSA-N
XLogP3.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.13
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate (CID 122508583) is ethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)cc1C(F)(F)F.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate?
The InChIKey is ZMZHQDQWDVRPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2O2/c1-2-21-12(20)11-10(13(15,16)17)7-19(18-11)9-5-3-4-8(14)6-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate?
ethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate has a molecular weight of 363.13 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 122508583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).