ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate

C19H17BrN2O2 — CID 52951025

IUPACethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(-c2ccccc2)c1C
InChIInChI=1S/C19H17BrN2O2/c1-3-24-19(23)17-13(2)18(14-8-5-4-6-9-14)22(21-17)16-11-7-10-15(20)12-16/h4-12H,3H2,1-2H3
InChIKeyCBPWQXBWRKOLDB-UHFFFAOYSA-N
MW385.26 g/mol
LogP4.79
Rot. Bonds4

About ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate

ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate (PubChem CID 52951025) has the molecular formula C19H17BrN2O2 and a molecular weight of 385.26 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate
PubChem CID52951025
Molecular FormulaC19H17BrN2O2
Molecular Weight385.26 g/mol
Exact Mass384.05
IUPAC Nameethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Br)c2)c(-c2ccccc2)c1C
InChIInChI=1S/C19H17BrN2O2/c1-3-24-19(23)17-13(2)18(14-8-5-4-6-9-14)22(21-17)16-11-7-10-15(20)12-16/h4-12H,3H2,1-2H3
InChIKeyCBPWQXBWRKOLDB-UHFFFAOYSA-N
XLogP4.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-1-(3-bromophenyl)-4-cyanopyrazole-3-carboxylate
CID 46739210
ethyl 4-bromo-5-(3-chlorophenyl)-1-phenylpyrazole-3-carboxylate
CID 67032370
ethyl 1-(3-bromophenyl)-4-ethoxy-6-oxopyridazine-3-carboxylate
CID 7386784
ethyl 1-(3-bromophenyl)-4-methoxy-6-oxopyridazine-3-carboxylate
CID 7386837
ethyl 1-(3-bromophenyl)-4-(4-methylphenyl)sulfonyloxy-6-oxopyridazine-3-carboxylate
CID 16832652
ethyl 1-(3-bromophenyl)-4-[(2-chlorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 16874434
4-(2-ethoxy-2-oxoethyl)-1,5-diphenylpyrazole-3-carboxylic acid
CID 59581391
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952
ethyl 1-(3-bromophenyl)-5-ethyl-4-oxopyridazine-3-carboxylate
CID 63952233
CID 159093222
CID 159093222
ethyl 1-(3-bromophenyl)-4-[(4-fluorophenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 18579741
ethyl 1-(3-bromophenyl)-5-(4-methoxyphenyl)pyrazole-3-carboxylate
CID 52951154

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate (CID 52951025) is ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(Br)c2)c(-c2ccccc2)c1C.
What is the InChIKey of ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate?
The InChIKey is CBPWQXBWRKOLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2/c1-3-24-19(23)17-13(2)18(14-8-5-4-6-9-14)22(21-17)16-11-7-10-15(20)12-16/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate?
ethyl 1-(3-bromophenyl)-4-methyl-5-phenylpyrazole-3-carboxylate has a molecular weight of 385.26 g/mol, XLogP of 4.79, 4 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-methyl-5-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 52951025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).