methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate

C6H6BrClN2O2 — CID 84707948

IUPACmethyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(Br)nn(C)c1Cl
InChIInChI=1S/C6H6BrClN2O2/c1-10-5(8)3(4(7)9-10)6(11)12-2/h1-2H3
InChIKeyAVULZABSQMPBRV-UHFFFAOYSA-N
MW253.48 g/mol
LogP1.62
Rot. Bonds1

About methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate

methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate (PubChem CID 84707948) has the molecular formula C6H6BrClN2O2 and a molecular weight of 253.48 g/mol. Its IUPAC name is methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate
PubChem CID84707948
Molecular FormulaC6H6BrClN2O2
Molecular Weight253.48 g/mol
Exact Mass251.93
IUPAC Namemethyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(Br)nn(C)c1Cl
InChIInChI=1S/C6H6BrClN2O2/c1-10-5(8)3(4(7)9-10)6(11)12-2/h1-2H3
InChIKeyAVULZABSQMPBRV-UHFFFAOYSA-N
XLogP1.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.48
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid
CID 83824721
methyl 5-chloro-1-methyl-3-propan-2-ylpyrazole-4-carboxylate
CID 84682330
5-chloro-N-methoxy-1,3-dimethylpyrazole-4-carboxamide
CID 47143740
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
3-bromo-5-chloro-1-methylpyrazol-4-amine
CID 84677979
methyl 2-bromo-4-chloropyridine-3-carboxylate
CID 87513187
methyl 2-bromopyrazolo[1,5-a]pyridine-3-carboxylate
CID 131527386
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
3-bromo-5-(methoxymethyl)-1-methylpyrazole-4-carboxylic acid
CID 83912980
methyl 4-chloro-3-methoxy-1-methylpyrazole-5-carboxylate
CID 170985573
methyl 4-bromo-5-chloro-6-fluoro-1-methylindazole-7-carboxylate
CID 155684518
methyl 4-bromo-3-(4-chlorophenyl)-1-methylpyrazole-5-carboxylate
CID 71668549

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate (CID 84707948) is methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate is COC(=O)c1c(Br)nn(C)c1Cl.
What is the InChIKey of methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate?
The InChIKey is AVULZABSQMPBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClN2O2/c1-10-5(8)3(4(7)9-10)6(11)12-2/h1-2H3.
What are the key properties of methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate?
methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate has a molecular weight of 253.48 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-chloro-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 84707948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).