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

C12H10Br2N2O2 — CID 53429357

IUPACethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Br)cc2)c1Br
InChIInChI=1S/C12H10Br2N2O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3
InChIKeyXULFKUOLFNWIOK-UHFFFAOYSA-N
MW374.03 g/mol
LogP3.57
Rot. Bonds3

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

ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate (PubChem CID 53429357) has the molecular formula C12H10Br2N2O2 and a molecular weight of 374.03 g/mol. Its IUPAC name is ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
PubChem CID53429357
Molecular FormulaC12H10Br2N2O2
Molecular Weight374.03 g/mol
Exact Mass371.91
IUPAC Nameethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(Br)cc2)c1Br
InChIInChI=1S/C12H10Br2N2O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3
InChIKeyXULFKUOLFNWIOK-UHFFFAOYSA-N
XLogP3.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.03
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-bromophenyl)triazole-4-carboxylate
CID 71266147
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 52636921
ethyl 1-(4-methylphenyl)-5-propylpyrazole-4-carboxylate
CID 63235066
ethyl 5-amino-1-(4-carbamoylphenyl)pyrazole-4-carboxylate
CID 82365389
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
ethyl 5-bromo-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 134108717
ethyl 5-(3-bromophenyl)-1-(4-chlorophenyl)pyrazole-4-carboxylate
CID 71604734
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
ethyl 3-(4-bromophenyl)-5-ethyltriazole-4-carboxylate
CID 118059748
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
ethyl 5-cyclopropyl-1-(4-methylphenyl)pyrazole-4-carboxylate
CID 63235023

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate (CID 53429357) is ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(Br)cc2)c1Br.
What is the InChIKey of ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate?
The InChIKey is XULFKUOLFNWIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Br2N2O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate?
ethyl 5-bromo-1-(4-bromophenyl)pyrazole-4-carboxylate has a molecular weight of 374.03 g/mol, XLogP of 3.57, 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-(4-bromophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 53429357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).