ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate

C16H19BrN2O2 — CID 63276296

IUPACethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(Cc2cccc(Br)c2)c1C
InChIInChI=1S/C16H19BrN2O2/c1-4-21-16(20)9-15-11(2)18-19(12(15)3)10-13-6-5-7-14(17)8-13/h5-8H,4,9-10H2,1-3H3
InChIKeyTZXIFBCUJFNCHC-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.42
Rot. Bonds5

About ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate

ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 63276296) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID63276296
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Nameethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(Cc2cccc(Br)c2)c1C
InChIInChI=1S/C16H19BrN2O2/c1-4-21-16(20)9-15-11(2)18-19(12(15)3)10-13-6-5-7-14(17)8-13/h5-8H,4,9-10H2,1-3H3
InChIKeyTZXIFBCUJFNCHC-UHFFFAOYSA-N
XLogP3.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate 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

2-[1-[(3-Bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 70687924
(1-Benzyl-3,5-dimethyl-1H-pyrazol-4-yl)-acetic acid
CID 1080743
[4-[4-Bromo-5-(4-fluorophenyl)-3-methylpyrazol-1-yl]-2,2-difluorobutyl] acetate
CID 59281249
Methyl 3-[4-Bromo-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-1-yl]-2,2-dimethylpropanoate
CID 59281318
[1-(4-bromo-2-fluorobenzyl)-3,5-diethyl-1H-pyrazol-4-yl]acetic acid tert.-butyl ester
CID 66707607
(4-Bromo-2-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55477009
(2-Bromo-4-fluorophenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55501766
(2-Bromo-4-fluorophenyl)methyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 55502133
N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-methylacetamide
CID 55580587
N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-ethylacetamide
CID 55595143
N-[(5-bromo-2-fluorophenyl)methyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-prop-2-enylacetamide
CID 56302020
2-[1-[(5-Bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61293919

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate (CID 63276296) is ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate is CCOC(=O)Cc1c(C)nn(Cc2cccc(Br)c2)c1C.
What is the InChIKey of ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is TZXIFBCUJFNCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-4-21-16(20)9-15-11(2)18-19(12(15)3)10-13-6-5-7-14(17)8-13/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate?
ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 351.24 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 63276296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).