methyl 4-bromo-1H-pyrazole-5-carboxylate

C5H5BrN2O2 — CID 2828046

IUPACmethyl 4-bromo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1Br
InChIInChI=1S/C5H5BrN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
InChIKeyKWQDACZQHJCUNK-UHFFFAOYSA-N
MW205.01 g/mol
LogP0.96
Rot. Bonds1

About methyl 4-bromo-1H-pyrazole-5-carboxylate

methyl 4-bromo-1H-pyrazole-5-carboxylate (PubChem CID 2828046) has the molecular formula C5H5BrN2O2 and a molecular weight of 205.01 g/mol. Its IUPAC name is methyl 4-bromo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1H-pyrazole-5-carboxylate
PubChem CID2828046
Molecular FormulaC5H5BrN2O2
Molecular Weight205.01 g/mol
Exact Mass203.95
IUPAC Namemethyl 4-bromo-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1Br
InChIInChI=1S/C5H5BrN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
InChIKeyKWQDACZQHJCUNK-UHFFFAOYSA-N
XLogP0.96
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.01
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1H-pyrazole-3-carboxylate
CID 565662
Ethyl 1H-pyrazole-3-carboxylate
CID 7147518
Methyl 4-bromo-1-methyl-1H-pyrazole-3-carboxylate
CID 605117
4-Bromo-1H-pyrazole-3-carboxylic acid
CID 1242246
ethyl 4-methyl-1H-pyrazole-5-carboxylate
CID 13405303
Methyl 4-amino-1H-pyrazole-5-carboxylate
CID 723083
1H-Pyrazole-3-carboxylic acid, butyl ester
CID 183571
Methyl 4-methyl-1H-pyrazole-3-carboxylate
CID 3467807
Methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate
CID 673643
ethyl 4-cyano-1H-pyrazole-5-carboxylate
CID 1479416
ethyl 4-iodo-1H-pyrazole-5-carboxylate
CID 2828047
Methyl 4-Chloro-1H-pyrazole-3-carboxylate
CID 7147513

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-bromo-1H-pyrazole-5-carboxylate (CID 2828046) is methyl 4-bromo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-bromo-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-bromo-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1Br.
What is the InChIKey of methyl 4-bromo-1H-pyrazole-5-carboxylate?
The InChIKey is KWQDACZQHJCUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8).
What are the key properties of methyl 4-bromo-1H-pyrazole-5-carboxylate?
methyl 4-bromo-1H-pyrazole-5-carboxylate has a molecular weight of 205.01 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 2828046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).