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

C12H11BrN2O2 — CID 91569504

IUPACbromo 4-ethyl-1-phenylpyrazole-3-carboxylate
SMILESCCc1cn(-c2ccccc2)nc1C(=O)OBr
InChIInChI=1S/C12H11BrN2O2/c1-2-9-8-15(10-6-4-3-5-7-10)14-11(9)12(16)17-13/h3-8H,2H2,1H3
InChIKeyPHINEARZZYNZJR-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.90
Rot. Bonds3

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

bromo 4-ethyl-1-phenylpyrazole-3-carboxylate (PubChem CID 91569504) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is bromo 4-ethyl-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namebromo 4-ethyl-1-phenylpyrazole-3-carboxylate
PubChem CID91569504
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Namebromo 4-ethyl-1-phenylpyrazole-3-carboxylate
SMILESCCc1cn(-c2ccccc2)nc1C(=O)OBr
InChIInChI=1S/C12H11BrN2O2/c1-2-9-8-15(10-6-4-3-5-7-10)14-11(9)12(16)17-13/h3-8H,2H2,1H3
InChIKeyPHINEARZZYNZJR-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 1-phenylpyrazole-3,4-dicarboxylate
CID 648745
ethyl 3-bromo-1-phenylpyrazole-4-carboxylate
CID 121014552
ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
1-(3-acetyl-1-phenylpyrazol-4-yl)propan-1-one
CID 71418103
ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63952233
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
CID 175260189
(4-bromophenyl) 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 32990131
ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate
CID 12886956
1-(3-ethylphenyl)-4-(2-hydroxyethyl)pyrazole-3-carboxylic acid
CID 43318058
methyl 5-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 63953636
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
ethyl 4-(4-methoxy-1-phenylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 17404168

Frequently Asked Questions

What is the IUPAC name of bromo 4-ethyl-1-phenylpyrazole-3-carboxylate?
The IUPAC name of bromo 4-ethyl-1-phenylpyrazole-3-carboxylate (CID 91569504) is bromo 4-ethyl-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for bromo 4-ethyl-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for bromo 4-ethyl-1-phenylpyrazole-3-carboxylate is CCc1cn(-c2ccccc2)nc1C(=O)OBr.
What is the InChIKey of bromo 4-ethyl-1-phenylpyrazole-3-carboxylate?
The InChIKey is PHINEARZZYNZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-2-9-8-15(10-6-4-3-5-7-10)14-11(9)12(16)17-13/h3-8H,2H2,1H3.
What are the key properties of bromo 4-ethyl-1-phenylpyrazole-3-carboxylate?
bromo 4-ethyl-1-phenylpyrazole-3-carboxylate has a molecular weight of 295.14 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 4-ethyl-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 91569504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).