methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate

C17H19BrN2O4 — CID 18944078

IUPACmethyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)Cn1nc(C)c(C(=O)OC)c1Cc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O4/c1-4-24-15(21)10-20-14(9-12-5-7-13(18)8-6-12)16(11(2)19-20)17(22)23-3/h5-8H,4,9-10H2,1-3H3
InChIKeyFUXAJGHBHZXMAZ-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.89
Rot. Bonds6

About methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate

methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate (PubChem CID 18944078) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate
PubChem CID18944078
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Namemethyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)Cn1nc(C)c(C(=O)OC)c1Cc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O4/c1-4-24-15(21)10-20-14(9-12-5-7-13(18)8-6-12)16(11(2)19-20)17(22)23-3/h5-8H,4,9-10H2,1-3H3
InChIKeyFUXAJGHBHZXMAZ-UHFFFAOYSA-N
XLogP2.89
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate (CID 18944078) is methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate is CCOC(=O)Cn1nc(C)c(C(=O)OC)c1Cc1ccc(Br)cc1.
What is the InChIKey of methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is FUXAJGHBHZXMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c1-4-24-15(21)10-20-14(9-12-5-7-13(18)8-6-12)16(11(2)19-20)17(22)23-3/h5-8H,4,9-10H2,1-3H3.
What are the key properties of methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate?
methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 395.25 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-bromophenyl)methyl]-1-(2-ethoxy-2-oxoethyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 18944078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).