methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate

C7H9BrN2O2 — CID 56723871

IUPACmethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Br)c(C)nn1C
InChIInChI=1S/C7H9BrN2O2/c1-4-5(8)6(7(11)12-3)10(2)9-4/h1-3H3
InChIKeyNWCFXOKZBLZXJD-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.28
Rot. Bonds1

About methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate

methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 56723871) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
PubChem CID56723871
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Namemethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Br)c(C)nn1C
InChIInChI=1S/C7H9BrN2O2/c1-4-5(8)6(7(11)12-3)10(2)9-4/h1-3H3
InChIKeyNWCFXOKZBLZXJD-UHFFFAOYSA-N
XLogP1.28
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Dimethyl-5-ethoxycarbonylpyrazole
CID 138576
4-Bromo-1,5-dimethyl-1H-pyrazole-3-carboxylic acid
CID 2756953
4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylic acid
CID 2779833
ethyl 4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 719633
4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxylic acid
CID 1273415
4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid
CID 7018463
1-Methyl-1H-pyrazole-3,5-dicarboxylic acid dimethyl ester
CID 12563617
methyl 1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxylate
CID 83387443
Methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate
CID 673643
methyl 1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 2755339
ethyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 7022226
methyl 1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 12218441

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate (CID 56723871) is methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate is COC(=O)c1c(Br)c(C)nn1C.
What is the InChIKey of methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is NWCFXOKZBLZXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-4-5(8)6(7(11)12-3)10(2)9-4/h1-3H3.
What are the key properties of methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate?
methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 233.06 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 56723871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).