ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate

C15H17BrN2O4 — CID 165416767

IUPACethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(COc2ccc(OC)cc2)nn1C
InChIInChI=1S/C15H17BrN2O4/c1-4-21-15(19)14-13(16)12(17-18(14)2)9-22-11-7-5-10(20-3)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeySRWLZVZZXHFXHJ-UHFFFAOYSA-N
MW369.22 g/mol
LogP2.95
Rot. Bonds6

About ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate

ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate (PubChem CID 165416767) has the molecular formula C15H17BrN2O4 and a molecular weight of 369.22 g/mol. Its IUPAC name is ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate
PubChem CID165416767
Molecular FormulaC15H17BrN2O4
Molecular Weight369.22 g/mol
Exact Mass368.04
IUPAC Nameethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(COc2ccc(OC)cc2)nn1C
InChIInChI=1S/C15H17BrN2O4/c1-4-21-15(19)14-13(16)12(17-18(14)2)9-22-11-7-5-10(20-3)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeySRWLZVZZXHFXHJ-UHFFFAOYSA-N
XLogP2.95
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-bromo-1-methyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenoxy]methyl]pyrazole-5-carboxylate
CID 163731404
ethyl 4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carboxylate
CID 24728986
ethyl 2-amino-4-[(4-methoxyphenoxy)methyl]-6-methylpyrimidine-5-carboxylate
CID 54851405
ethyl 4-bromo-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrazole-5-carboxylate
CID 162639234
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 3,4-bis(4-methoxyphenyl)-1-methylpyrrole-2-carboxylate
CID 10546793
ethyl 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoate
CID 65416220
ethyl 1-methyl-5-(phenoxymethyl)-1,2,4-triazole-3-carboxylate
CID 55218772
ethyl 3-bromo-1-(4-methoxyphenyl)pyrazole-4-carboxylate
CID 138506113
ethyl 5-(4-bromophenoxy)-3-methylimidazole-4-carboxylate
CID 90286351
ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
CID 164538576
ethyl 7-(4-bromobenzoyl)-3-(4-methoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4183130

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate (CID 165416767) is ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1c(Br)c(COc2ccc(OC)cc2)nn1C.
What is the InChIKey of ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is SRWLZVZZXHFXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O4/c1-4-21-15(19)14-13(16)12(17-18(14)2)9-22-11-7-5-10(20-3)6-8-11/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate?
ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 369.22 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-3-[(4-methoxyphenoxy)methyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 165416767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).