methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate

C13H13BrN2O3 — CID 70244600

IUPACmethyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(-c2ccc(Br)cc2)c1OC
InChIInChI=1S/C13H13BrN2O3/c1-16-11(8-4-6-9(14)7-5-8)12(18-2)10(15-16)13(17)19-3/h4-7H,1-3H3
InChIKeyUZPOONWCAVMLRH-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.64
Rot. Bonds3

About methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate

methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate (PubChem CID 70244600) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate
PubChem CID70244600
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Namemethyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C)c(-c2ccc(Br)cc2)c1OC
InChIInChI=1S/C13H13BrN2O3/c1-16-11(8-4-6-9(14)7-5-8)12(18-2)10(15-16)13(17)19-3/h4-7H,1-3H3
InChIKeyUZPOONWCAVMLRH-UHFFFAOYSA-N
XLogP2.64
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate (CID 70244600) is methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate is COC(=O)c1nn(C)c(-c2ccc(Br)cc2)c1OC.
What is the InChIKey of methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate?
The InChIKey is UZPOONWCAVMLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-16-11(8-4-6-9(14)7-5-8)12(18-2)10(15-16)13(17)19-3/h4-7H,1-3H3.
What are the key properties of methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate?
methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate has a molecular weight of 325.16 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-bromophenyl)-4-methoxy-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 70244600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).