propan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate

C8H11BrN2O2 — CID 130639093

IUPACpropan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate
SMILESCC(C)OC(=O)c1cc(Br)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-5(2)13-8(12)6-4-7(9)10-11(6)3/h4-5H,1-3H3
InChIKeyJSAMTFSXQIGSGB-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.75
Rot. Bonds2

About propan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate

propan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate (PubChem CID 130639093) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is propan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate
PubChem CID130639093
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Namepropan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate
SMILESCC(C)OC(=O)c1cc(Br)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-5(2)13-8(12)6-4-7(9)10-11(6)3/h4-5H,1-3H3
InChIKeyJSAMTFSXQIGSGB-UHFFFAOYSA-N
XLogP1.75
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-methoxy-N,1-dimethylpyrazole-5-carboxamide
CID 130752501
3-bromo-N-ethyl-1-methylpyrazole-5-carboxamide
CID 131153893
methyl 2-(3-bromo-1-methylpyrazol-5-yl)propanoate
CID 165490410
methyl 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
CID 25248219
propan-2-yl 5-ethyl-1-methylpyrazole-3-carboxylate
CID 176935397
3-bromo-1-propan-2-ylpyrazole-5-carboxylic acid
CID 131449574
[(2R)-1-methoxy-1-oxobutan-2-yl] 1-methyl-3-propan-2-ylpyrazole-5-carboxylate
CID 97249049
propan-2-yl 5-bromopyrimidine-2-carboxylate
CID 133061303
methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate
CID 171813421
propan-2-yl 1-methyl-2-oxopyridine-4-carboxylate
CID 112728304
2-(3-bromo-1-methylpyrazol-5-yl)-N,N,2-trimethylpropanamide
CID 118690456
propan-2-yl 5-amino-1-methylpyrazole-4-carboxylate
CID 52911784

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate?
The IUPAC name of propan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate (CID 130639093) is propan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate is CC(C)OC(=O)c1cc(Br)nn1C.
What is the InChIKey of propan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate?
The InChIKey is JSAMTFSXQIGSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-5(2)13-8(12)6-4-7(9)10-11(6)3/h4-5H,1-3H3.
What are the key properties of propan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate?
propan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate has a molecular weight of 247.09 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-bromo-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 130639093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).