methyl 1-bromopyrazole-4-carboxylate

C5H5BrN2O2 — CID 151417715

IUPACmethyl 1-bromopyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(Br)c1
InChIInChI=1S/C5H5BrN2O2/c1-10-5(9)4-2-7-8(6)3-4/h2-3H,1H3
InChIKeyOZWGDCVOWJWSEH-UHFFFAOYSA-N
MW205.01 g/mol
LogP0.83
Rot. Bonds1

About methyl 1-bromopyrazole-4-carboxylate

methyl 1-bromopyrazole-4-carboxylate (PubChem CID 151417715) has the molecular formula C5H5BrN2O2 and a molecular weight of 205.01 g/mol. Its IUPAC name is methyl 1-bromopyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-bromopyrazole-4-carboxylate
PubChem CID151417715
Molecular FormulaC5H5BrN2O2
Molecular Weight205.01 g/mol
Exact Mass203.95
IUPAC Namemethyl 1-bromopyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(Br)c1
InChIInChI=1S/C5H5BrN2O2/c1-10-5(9)4-2-7-8(6)3-4/h2-3H,1H3
InChIKeyOZWGDCVOWJWSEH-UHFFFAOYSA-N
XLogP0.83
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-bromopyrazole-4-carboxylate
CID 139403370
methyl 1-propan-2-ylpyrazole-4-carboxylate
CID 55291716
CID 177033908
CID 177033908
methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate
CID 154827636
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
methyl pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 130118834
methyl 1-(3-oxocyclopentyl)pyrazole-4-carboxylate
CID 157047787
1-bromo-4-methoxypyrazole
CID 145425644
methyl 4-(2-methylpyrimidin-5-yl)benzoate
CID 90375403
methyl 1-(2-morpholin-4-yl-2-oxoethyl)pyrazole-4-carboxylate
CID 171315068
methyl 3-methylpyrazolo[1,5-a]pyridine-6-carboxylate
CID 166128420
2-(5-methoxycarbonyl-2-oxopyrimidin-1-yl)acetic acid
CID 83835191

Frequently Asked Questions

What is the IUPAC name of methyl 1-bromopyrazole-4-carboxylate?
The IUPAC name of methyl 1-bromopyrazole-4-carboxylate (CID 151417715) is methyl 1-bromopyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-bromopyrazole-4-carboxylate?
The canonical SMILES for methyl 1-bromopyrazole-4-carboxylate is COC(=O)c1cnn(Br)c1.
What is the InChIKey of methyl 1-bromopyrazole-4-carboxylate?
The InChIKey is OZWGDCVOWJWSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O2/c1-10-5(9)4-2-7-8(6)3-4/h2-3H,1H3.
What are the key properties of methyl 1-bromopyrazole-4-carboxylate?
methyl 1-bromopyrazole-4-carboxylate has a molecular weight of 205.01 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-bromopyrazole-4-carboxylate is sourced from PubChem (CID 151417715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).