methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate

C16H19BrN2O4 — CID 164898299

IUPACmethyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate
SMILESCCc1nn(Cc2ccc(OC)cc2OC)c(C(=O)OC)c1Br
InChIInChI=1S/C16H19BrN2O4/c1-5-12-14(17)15(16(20)23-4)19(18-12)9-10-6-7-11(21-2)8-13(10)22-3/h6-8H,5,9H2,1-4H3
InChIKeyLIRQORIBUOCFQD-UHFFFAOYSA-N
MW383.24 g/mol
LogP3.06
Rot. Bonds6

About methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate

methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate (PubChem CID 164898299) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate
PubChem CID164898299
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Namemethyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate
SMILESCCc1nn(Cc2ccc(OC)cc2OC)c(C(=O)OC)c1Br
InChIInChI=1S/C16H19BrN2O4/c1-5-12-14(17)15(16(20)23-4)19(18-12)9-10-6-7-11(21-2)8-13(10)22-3/h6-8H,5,9H2,1-4H3
InChIKeyLIRQORIBUOCFQD-UHFFFAOYSA-N
XLogP3.06
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate 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

methyl 2-ethyl-5-methoxybenzoate
CID 89096132
7-bromo-N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolo[1,2-c]pyrimidine-5-carboxamide
CID 170354818
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
1-[(2,4-dimethoxyphenyl)methyl]pyrrole
CID 63363175
2-(2,4-dimethoxyphenyl)-N,N-diethylacetamide
CID 60651948
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-butan-2-yl-1-[(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 163328451
(2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide
CID 92864173
2-[(2,4-dimethoxyphenyl)methylamino]acetic acid
CID 11042399
2-[6-[(2,4-dimethoxyphenyl)methyl]-3,5-dioxo-1,2,4-triazin-2-yl]acetic acid
CID 82554419
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024506

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate (CID 164898299) is methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate is CCc1nn(Cc2ccc(OC)cc2OC)c(C(=O)OC)c1Br.
What is the InChIKey of methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate?
The InChIKey is LIRQORIBUOCFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-5-12-14(17)15(16(20)23-4)19(18-12)9-10-6-7-11(21-2)8-13(10)22-3/h6-8H,5,9H2,1-4H3.
What are the key properties of methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate?
methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate has a molecular weight of 383.24 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylpyrazole-5-carboxylate is sourced from PubChem (CID 164898299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).