cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate

C8H9BrN2O2 — CID 130616659

IUPACcyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OC2CC2)c1Br
InChIInChI=1S/C8H9BrN2O2/c1-11-7(9)6(4-10-11)8(12)13-5-2-3-5/h4-5H,2-3H2,1H3
InChIKeyRKZLGFOGYMZYHI-UHFFFAOYSA-N
MW245.08 g/mol
LogP1.50
Rot. Bonds2

About cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate

cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate (PubChem CID 130616659) has the molecular formula C8H9BrN2O2 and a molecular weight of 245.08 g/mol. Its IUPAC name is cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namecyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate
PubChem CID130616659
Molecular FormulaC8H9BrN2O2
Molecular Weight245.08 g/mol
Exact Mass243.98
IUPAC Namecyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate
SMILESCn1ncc(C(=O)OC2CC2)c1Br
InChIInChI=1S/C8H9BrN2O2/c1-11-7(9)6(4-10-11)8(12)13-5-2-3-5/h4-5H,2-3H2,1H3
InChIKeyRKZLGFOGYMZYHI-UHFFFAOYSA-N
XLogP1.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.08
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-methyl-1H-pyrazole-4-carboxylate
CID 10130004
ethyl 1-methyl-1H-pyrazole-4-carboxylate
CID 11116265
Ethyl 3,5-dibromo-1-methyl-1H-pyrazole-4-carboxylate
CID 24799526
Ethyl 5-Bromo-1-methyl-1H-pyrazole-4-carboxylate
CID 53302113
ethyl 5-bromo-1-ethyl-1H-pyrazole-4-carboxylate
CID 89816380
Ethyl 5-bromo-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazole-4-carboxylate
CID 132605109
Ethyl 3-bromo-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazole-4-carboxylate
CID 135086329
[(2S)-pent-4-yn-2-yl] 1-ethylpyrazole-4-carboxylate
CID 96534904
[(2S)-1-ethoxypropan-2-yl] 1-methylpyrazole-4-carboxylate
CID 99831564
ethyl 1-(fluoromethyl)-1H-pyrazole-4-carboxylate
CID 13761618
Ethyl 1-(2-fluoroethyl)-1H-pyrazole-4-carboxylate
CID 68380001
Ethyl 5-fluoro-1-methyl-1H-pyrazole-4-carboxylate
CID 70378127

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate?
The IUPAC name of cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate (CID 130616659) is cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate?
The canonical SMILES for cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate is Cn1ncc(C(=O)OC2CC2)c1Br.
What is the InChIKey of cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate?
The InChIKey is RKZLGFOGYMZYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2/c1-11-7(9)6(4-10-11)8(12)13-5-2-3-5/h4-5H,2-3H2,1H3.
What are the key properties of cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate?
cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate has a molecular weight of 245.08 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 5-bromo-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 130616659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).