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

C13H13BrN2O3 — CID 70243538

IUPACmethyl 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(OC)c(-c2ccc(Br)cc2)nn1C
InChIInChI=1S/C13H13BrN2O3/c1-16-11(13(17)19-3)12(18-2)10(15-16)8-4-6-9(14)7-5-8/h4-7H,1-3H3
InChIKeyNLMKHCXQZJUAJS-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.64
Rot. Bonds3

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

methyl 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate (PubChem CID 70243538) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate
PubChem CID70243538
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Namemethyl 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(OC)c(-c2ccc(Br)cc2)nn1C
InChIInChI=1S/C13H13BrN2O3/c1-16-11(13(17)19-3)12(18-2)10(15-16)8-4-6-9(14)7-5-8/h4-7H,1-3H3
InChIKeyNLMKHCXQZJUAJS-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 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate (CID 70243538) is methyl 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate is COC(=O)c1c(OC)c(-c2ccc(Br)cc2)nn1C.
What is the InChIKey of methyl 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate?
The InChIKey is NLMKHCXQZJUAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-16-11(13(17)19-3)12(18-2)10(15-16)8-4-6-9(14)7-5-8/h4-7H,1-3H3.
What are the key properties of methyl 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate?
methyl 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-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 3-(4-bromophenyl)-4-methoxy-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 70243538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).