methyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate

C12H13BrN4O2 — CID 103293788

IUPACmethyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccnn2)c(C(C)C)c1Br
InChIInChI=1S/C12H13BrN4O2/c1-7(2)11-9(13)10(12(18)19-3)16-17(11)8-5-4-6-14-15-8/h4-7H,1-3H3
InChIKeyNWLLGBYNVIXERO-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.33
Rot. Bonds3

About methyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate

methyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate (PubChem CID 103293788) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is methyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate
PubChem CID103293788
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Namemethyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccnn2)c(C(C)C)c1Br
InChIInChI=1S/C12H13BrN4O2/c1-7(2)11-9(13)10(12(18)19-3)16-17(11)8-5-4-6-14-15-8/h4-7H,1-3H3
InChIKeyNWLLGBYNVIXERO-UHFFFAOYSA-N
XLogP2.33
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-amino-3-[ethyl(methyl)amino]-1-pyridazin-3-ylpyrazole-4-carboxylate
CID 103294179
methyl 1-pyridazin-3-yltriazole-4-carboxylate
CID 16727590
dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate
CID 14031226
4-iodo-5-methyl-1-pyridazin-3-ylpyrazole-3-carboxylic acid
CID 103293828
methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
CID 53263021
3-propan-2-yl-1-pyridazin-3-ylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 103294259
4-bromo-1-(4-ethoxyphenyl)-5-propan-2-ylpyrazole-3-carboxylic acid
CID 107958266
3-propan-2-yl-1-pyridazin-3-ylpyrazol-5-amine
CID 103294292
methyl 1-phenyl-5-propan-2-ylimidazole-4-carboxylate
CID 11776585
8-bromo-7-methoxy-1-pyridazin-3-yl-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
CID 170971837
5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate
CID 51372770
3-(5-chloro-3-methyl-4-propan-2-ylpyrazol-1-yl)pyridazine
CID 103294464

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate (CID 103293788) is methyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate is COC(=O)c1nn(-c2cccnn2)c(C(C)C)c1Br.
What is the InChIKey of methyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate?
The InChIKey is NWLLGBYNVIXERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-7(2)11-9(13)10(12(18)19-3)16-17(11)8-5-4-6-14-15-8/h4-7H,1-3H3.
What are the key properties of methyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate?
methyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate has a molecular weight of 325.17 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-propan-2-yl-1-pyridazin-3-ylpyrazole-3-carboxylate is sourced from PubChem (CID 103293788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).