methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate

C6H7BrN2O2 — CID 18526038

IUPACmethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(C)c1Br
InChIInChI=1S/C6H7BrN2O2/c1-3-4(7)5(9-8-3)6(10)11-2/h1-2H3,(H,8,9)
InChIKeyQOTBTHHHTJJTRR-UHFFFAOYSA-N
MW219.04 g/mol
LogP1.27
Rot. Bonds1

About methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate

methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate (PubChem CID 18526038) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
PubChem CID18526038
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Namemethyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(C)c1Br
InChIInChI=1S/C6H7BrN2O2/c1-3-4(7)5(9-8-3)6(10)11-2/h1-2H3,(H,8,9)
InChIKeyQOTBTHHHTJJTRR-UHFFFAOYSA-N
XLogP1.27
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate
CID 165462973
methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate
CID 164907491
methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate
CID 83900206
methyl 7-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]heptanoate
CID 47061209
4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
CID 83900307
methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2753080
4-bromo-N-[4-(2-methoxyphenoxy)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 55884672
3-[2-[(4-bromo-5-methyl-1H-pyrazole-3-carbonyl)amino]ethyldisulfanyl]propanoic acid
CID 167891528
methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
CID 134910083
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
CID 1421248
methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate
CID 151631715

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate (CID 18526038) is methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate is COC(=O)c1n[nH]c(C)c1Br.
What is the InChIKey of methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate?
The InChIKey is QOTBTHHHTJJTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c1-3-4(7)5(9-8-3)6(10)11-2/h1-2H3,(H,8,9).
What are the key properties of methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate?
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate has a molecular weight of 219.04 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 18526038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).