ethyl 3-bromo-1-phenylpyrazole-4-carboxylate

C12H11BrN2O2 — CID 121014552

IUPACethyl 3-bromo-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1Br
InChIInChI=1S/C12H11BrN2O2/c1-2-17-12(16)10-8-15(14-11(10)13)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyXYEJPKOHVOQEDR-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.81
Rot. Bonds3

About ethyl 3-bromo-1-phenylpyrazole-4-carboxylate

ethyl 3-bromo-1-phenylpyrazole-4-carboxylate (PubChem CID 121014552) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is ethyl 3-bromo-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-1-phenylpyrazole-4-carboxylate
PubChem CID121014552
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Nameethyl 3-bromo-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccccc2)nc1Br
InChIInChI=1S/C12H11BrN2O2/c1-2-17-12(16)10-8-15(14-11(10)13)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyXYEJPKOHVOQEDR-UHFFFAOYSA-N
XLogP2.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 138506113
ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate
CID 163934460
methyl 5-(4-ethoxycarbonyl-1-phenylpyrazol-3-yl)pyrazine-2-carboxylate
CID 173238614
ethyl 4-(5-methyl-1-phenylpyrazole-4-carbonyl)-1-phenylpyrazole-3-carboxylate
CID 25148399
ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
ethyl 3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]-1-phenylpyrazole-4-carboxylate
CID 73347700
ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate
CID 12886956
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
ethyl 4-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoate
CID 1355724
ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 1-(4-methoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 171383554

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-bromo-1-phenylpyrazole-4-carboxylate (CID 121014552) is ethyl 3-bromo-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-bromo-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-bromo-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccccc2)nc1Br.
What is the InChIKey of ethyl 3-bromo-1-phenylpyrazole-4-carboxylate?
The InChIKey is XYEJPKOHVOQEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-2-17-12(16)10-8-15(14-11(10)13)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-bromo-1-phenylpyrazole-4-carboxylate?
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate has a molecular weight of 295.14 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 121014552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).