methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate

C10H15BrN2O3 — CID 178171396

IUPACmethyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate
SMILESCCCOCn1nc(C(=O)OC)c(Br)c1C
InChIInChI=1S/C10H15BrN2O3/c1-4-5-16-6-13-7(2)8(11)9(12-13)10(14)15-3/h4-6H2,1-3H3
InChIKeyWBQSMTILLMOEOO-UHFFFAOYSA-N
MW291.14 g/mol
LogP2.12
Rot. Bonds5

About methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate

methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate (PubChem CID 178171396) has the molecular formula C10H15BrN2O3 and a molecular weight of 291.14 g/mol. Its IUPAC name is methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate
PubChem CID178171396
Molecular FormulaC10H15BrN2O3
Molecular Weight291.14 g/mol
Exact Mass290.03
IUPAC Namemethyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate
SMILESCCCOCn1nc(C(=O)OC)c(Br)c1C
InChIInChI=1S/C10H15BrN2O3/c1-4-5-16-6-13-7(2)8(11)9(12-13)10(14)15-3/h4-6H2,1-3H3
InChIKeyWBQSMTILLMOEOO-UHFFFAOYSA-N
XLogP2.12
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate (CID 178171396) is methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate is CCCOCn1nc(C(=O)OC)c(Br)c1C.
What is the InChIKey of methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate?
The InChIKey is WBQSMTILLMOEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O3/c1-4-5-16-6-13-7(2)8(11)9(12-13)10(14)15-3/h4-6H2,1-3H3.
What are the key properties of methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate?
methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate has a molecular weight of 291.14 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-methyl-1-(propoxymethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 178171396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).