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

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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).