tert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate

C20H26BrFN2O2 — CID 66707607

IUPACtert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate
SMILESCCc1nn(Cc2ccc(Br)cc2F)c(CC)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C20H26BrFN2O2/c1-6-17-15(11-19(25)26-20(3,4)5)18(7-2)24(23-17)12-13-8-9-14(21)10-16(13)22/h8-10H,6-7,11-12H2,1-5H3
InChIKeyVIVZGPRYGNVGEQ-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.84
Rot. Bonds6

About tert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate

tert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate (PubChem CID 66707607) has the molecular formula C20H26BrFN2O2 and a molecular weight of 425.34 g/mol. Its IUPAC name is tert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate
PubChem CID66707607
Molecular FormulaC20H26BrFN2O2
Molecular Weight425.34 g/mol
Exact Mass424.12
IUPAC Nametert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate
SMILESCCc1nn(Cc2ccc(Br)cc2F)c(CC)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C20H26BrFN2O2/c1-6-17-15(11-19(25)26-20(3,4)5)18(7-2)24(23-17)12-13-8-9-14(21)10-16(13)22/h8-10H,6-7,11-12H2,1-5H3
InChIKeyVIVZGPRYGNVGEQ-UHFFFAOYSA-N
XLogP4.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate (CID 66707607) is tert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate is CCc1nn(Cc2ccc(Br)cc2F)c(CC)c1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate?
The InChIKey is VIVZGPRYGNVGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrFN2O2/c1-6-17-15(11-19(25)26-20(3,4)5)18(7-2)24(23-17)12-13-8-9-14(21)10-16(13)22/h8-10H,6-7,11-12H2,1-5H3.
What are the key properties of tert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate?
tert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate has a molecular weight of 425.34 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[(4-bromo-2-fluorophenyl)methyl]-3,5-diethylpyrazol-4-yl]acetate is sourced from PubChem (CID 66707607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).