ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate

C13H13BrN2O3 — CID 138506113

IUPACethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC)cc2)nc1Br
InChIInChI=1S/C13H13BrN2O3/c1-3-19-13(17)11-8-16(15-12(11)14)9-4-6-10(18-2)7-5-9/h4-8H,3H2,1-2H3
InChIKeyVVULFZDHGNWPKD-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.82
Rot. Bonds4

About ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate

ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate (PubChem CID 138506113) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate
PubChem CID138506113
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Nameethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(OC)cc2)nc1Br
InChIInChI=1S/C13H13BrN2O3/c1-3-19-13(17)11-8-16(15-12(11)14)9-4-6-10(18-2)7-5-9/h4-8H,3H2,1-2H3
InChIKeyVVULFZDHGNWPKD-UHFFFAOYSA-N
XLogP2.82
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
ethyl 3-methoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
CID 66777939
ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 171383554
methyl 3-ethyl-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 66778583
[3-bromo-1-(4-methoxyphenyl)pyrazol-4-yl]methanol
CID 138506131
3-amino-1-(4-methoxyphenyl)pyrazole-4-carboxylic acid
CID 86280199
ethyl 4-acetyl-1-(4-ethoxyphenyl)pyrazole-3-carboxylate
CID 28811414
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 1-(4-methoxyphenyl)-7-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
CID 11823208
ethyl 4-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 1340433

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate (CID 138506113) is ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(OC)cc2)nc1Br.
What is the InChIKey of ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate?
The InChIKey is VVULFZDHGNWPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-3-19-13(17)11-8-16(15-12(11)14)9-4-6-10(18-2)7-5-9/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate?
ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate has a molecular weight of 325.16 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 138506113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).