methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate

C14H15BrN2O3 — CID 166306016

IUPACmethyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate
SMILESCCn1ccc(=O)n1Cc1ccc(C(=O)OC)c(Br)c1
InChIInChI=1S/C14H15BrN2O3/c1-3-16-7-6-13(18)17(16)9-10-4-5-11(12(15)8-10)14(19)20-2/h4-8H,3,9H2,1-2H3
InChIKeyCOZBUGQMDAFHGX-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.27
Rot. Bonds4

About methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate

methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate (PubChem CID 166306016) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate
PubChem CID166306016
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Namemethyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate
SMILESCCn1ccc(=O)n1Cc1ccc(C(=O)OC)c(Br)c1
InChIInChI=1S/C14H15BrN2O3/c1-3-16-7-6-13(18)17(16)9-10-4-5-11(12(15)8-10)14(19)20-2/h4-8H,3,9H2,1-2H3
InChIKeyCOZBUGQMDAFHGX-UHFFFAOYSA-N
XLogP2.27
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-aminoethyl)-2-bromobenzoate
CID 171616420
methyl 2-bromo-4-(3-methyl-2-oxobutyl)benzoate
CID 138672825
methyl 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoate
CID 106698955
methyl 2-bromo-4-(ethylsulfonylamino)benzoate
CID 172609678
methyl 2-bromo-4-ethylsulfonylbenzoate
CID 146240570
methyl 2-bromo-4-(cyclopropylsulfonylmethyl)benzoate
CID 166307270
methyl 2-bromo-4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]benzoate
CID 70208197
methyl 2-fluoro-4-[(4-methyl-2-oxo-1-pyridinyl)methyl]benzoate
CID 103749426
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate
CID 67104927
methyl 4-(bromomethyl)-2-chlorobenzoate
CID 22072833
methyl 2-bromo-4-(4-hydroxypiperidin-1-yl)benzoate
CID 66906453

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate (CID 166306016) is methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate is CCn1ccc(=O)n1Cc1ccc(C(=O)OC)c(Br)c1.
What is the InChIKey of methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate?
The InChIKey is COZBUGQMDAFHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-3-16-7-6-13(18)17(16)9-10-4-5-11(12(15)8-10)14(19)20-2/h4-8H,3,9H2,1-2H3.
What are the key properties of methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate?
methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate has a molecular weight of 339.19 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-[(2-ethyl-5-oxopyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 166306016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).