tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate

C24H33BrN2O3 — CID 67385328

IUPACtert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate
SMILESCc1nn(CC2CCC(COCC(=O)OC(C)(C)C)CC2)c(-c2ccccc2)c1Br
InChIInChI=1S/C24H33BrN2O3/c1-17-22(25)23(20-8-6-5-7-9-20)27(26-17)14-18-10-12-19(13-11-18)15-29-16-21(28)30-24(2,3)4/h5-9,18-19H,10-16H2,1-4H3
InChIKeyFGARFJXCYXPIHA-UHFFFAOYSA-N
MW477.44 g/mol
LogP5.79
Rot. Bonds7

About tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate

tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate (PubChem CID 67385328) has the molecular formula C24H33BrN2O3 and a molecular weight of 477.44 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate
PubChem CID67385328
Molecular FormulaC24H33BrN2O3
Molecular Weight477.44 g/mol
Exact Mass476.17
IUPAC Nametert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate
SMILESCc1nn(CC2CCC(COCC(=O)OC(C)(C)C)CC2)c(-c2ccccc2)c1Br
InChIInChI=1S/C24H33BrN2O3/c1-17-22(25)23(20-8-6-5-7-9-20)27(26-17)14-18-10-12-19(13-11-18)15-29-16-21(28)30-24(2,3)4/h5-9,18-19H,10-16H2,1-4H3
InChIKeyFGARFJXCYXPIHA-UHFFFAOYSA-N
XLogP5.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate (CID 67385328) is tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate is Cc1nn(CC2CCC(COCC(=O)OC(C)(C)C)CC2)c(-c2ccccc2)c1Br.
What is the InChIKey of tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate?
The InChIKey is FGARFJXCYXPIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33BrN2O3/c1-17-22(25)23(20-8-6-5-7-9-20)27(26-17)14-18-10-12-19(13-11-18)15-29-16-21(28)30-24(2,3)4/h5-9,18-19H,10-16H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate?
tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate has a molecular weight of 477.44 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(4-bromo-3-methyl-5-phenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate is sourced from PubChem (CID 67385328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).