[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate

C18H14BrClN2O3 — CID 42727061

IUPAC[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate
SMILESCOCc1cc(OC(=O)c2cccc(Br)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H14BrClN2O3/c1-24-11-15-10-17(22(21-15)16-7-3-6-14(20)9-16)25-18(23)12-4-2-5-13(19)8-12/h2-10H,11H2,1H3
InChIKeyLFYPHEXESUDJNE-UHFFFAOYSA-N
MW421.68 g/mol
LogP4.65
Rot. Bonds5

About [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate

[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate (PubChem CID 42727061) has the molecular formula C18H14BrClN2O3 and a molecular weight of 421.68 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate
PubChem CID42727061
Molecular FormulaC18H14BrClN2O3
Molecular Weight421.68 g/mol
Exact Mass419.99
IUPAC Name[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate
SMILESCOCc1cc(OC(=O)c2cccc(Br)c2)n(-c2cccc(Cl)c2)n1
InChIInChI=1S/C18H14BrClN2O3/c1-24-11-15-10-17(22(21-15)16-7-3-6-14(20)9-16)25-18(23)12-4-2-5-13(19)8-12/h2-10H,11H2,1H3
InChIKeyLFYPHEXESUDJNE-UHFFFAOYSA-N
XLogP4.65
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.68
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-fluorobenzoate
CID 42727058
[1-(3,4-dichlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] benzoate
CID 1061709
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] 3-fluorobenzoate
CID 42727436
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] benzoate
CID 770808
[1-(3-fluorophenyl)-3-propylpyrazol-5-yl] benzoate
CID 42727968
1-(3-bromophenyl)-5-chloro-3-(methoxymethyl)pyrazole-4-carboxylic acid
CID 62320459
methyl 1-(3-bromophenyl)-3,5-bis(methoxymethyl)pyrazole-4-carboxylate
CID 67314720
[1-(4-chlorophenyl)-3-ethylpyrazol-5-yl] 4-fluorobenzoate
CID 42727427
[1-(3,4-dichlorophenyl)-3-propylpyrazol-5-yl] 3,5-dimethoxybenzoate
CID 42728247
[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 55870848
(2,6-dimethoxyphenyl) 3-bromobenzoate
CID 2552301
methyl 3-chlorobenzenecarboperoxoate
CID 118256511

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate?
The IUPAC name of [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate (CID 42727061) is [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate.
What is the SMILES notation for [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate?
The canonical SMILES for [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate is COCc1cc(OC(=O)c2cccc(Br)c2)n(-c2cccc(Cl)c2)n1.
What is the InChIKey of [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate?
The InChIKey is LFYPHEXESUDJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN2O3/c1-24-11-15-10-17(22(21-15)16-7-3-6-14(20)9-16)25-18(23)12-4-2-5-13(19)8-12/h2-10H,11H2,1H3.
What are the key properties of [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate?
[1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate has a molecular weight of 421.68 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-3-(methoxymethyl)pyrazol-5-yl] 3-bromobenzoate is sourced from PubChem (CID 42727061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).