methyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate

C20H19BrN2O3 — CID 58188556

IUPACmethyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(OCc2ccc(C)cc2)c(-c2ccc(Br)cc2)nn1C
InChIInChI=1S/C20H19BrN2O3/c1-13-4-6-14(7-5-13)12-26-19-17(15-8-10-16(21)11-9-15)22-23(2)18(19)20(24)25-3/h4-11H,12H2,1-3H3
InChIKeyAAMIIKZGSSRPLB-UHFFFAOYSA-N
MW415.29 g/mol
LogP4.52
Rot. Bonds5

About methyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate

methyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate (PubChem CID 58188556) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate
PubChem CID58188556
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Namemethyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(OCc2ccc(C)cc2)c(-c2ccc(Br)cc2)nn1C
InChIInChI=1S/C20H19BrN2O3/c1-13-4-6-14(7-5-13)12-26-19-17(15-8-10-16(21)11-9-15)22-23(2)18(19)20(24)25-3/h4-11H,12H2,1-3H3
InChIKeyAAMIIKZGSSRPLB-UHFFFAOYSA-N
XLogP4.52
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 54.52
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)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate?
The IUPAC name of methyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate (CID 58188556) is methyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate is COC(=O)c1c(OCc2ccc(C)cc2)c(-c2ccc(Br)cc2)nn1C.
What is the InChIKey of methyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate?
The InChIKey is AAMIIKZGSSRPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-13-4-6-14(7-5-13)12-26-19-17(15-8-10-16(21)11-9-15)22-23(2)18(19)20(24)25-3/h4-11H,12H2,1-3H3.
What are the key properties of methyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate?
methyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate has a molecular weight of 415.29 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-1-methyl-4-[(4-methylphenyl)methoxy]pyrazole-5-carboxylate is sourced from PubChem (CID 58188556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).