tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate

C31H40N2O4 — CID 67385359

IUPACtert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate
SMILESCCOc1c(-c2ccccc2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H40N2O4/c1-5-36-30-28(25-12-8-6-9-13-25)29(26-14-10-7-11-15-26)32-33(30)20-23-16-18-24(19-17-23)21-35-22-27(34)37-31(2,3)4/h6-15,23-24H,5,16-22H2,1-4H3
InChIKeyVORRXUWZJHPTTN-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.78
Rot. Bonds10

About tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate

tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate (PubChem CID 67385359) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate
PubChem CID67385359
Molecular FormulaC31H40N2O4
Molecular Weight504.67 g/mol
Exact Mass504.30
IUPAC Nametert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate
SMILESCCOc1c(-c2ccccc2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H40N2O4/c1-5-36-30-28(25-12-8-6-9-13-25)29(26-14-10-7-11-15-26)32-33(30)20-23-16-18-24(19-17-23)21-35-22-27(34)37-31(2,3)4/h6-15,23-24H,5,16-22H2,1-4H3
InChIKeyVORRXUWZJHPTTN-UHFFFAOYSA-N
XLogP6.78
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate (CID 67385359) is tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate is CCOc1c(-c2ccccc2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate?
The InChIKey is VORRXUWZJHPTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-5-36-30-28(25-12-8-6-9-13-25)29(26-14-10-7-11-15-26)32-33(30)20-23-16-18-24(19-17-23)21-35-22-27(34)37-31(2,3)4/h6-15,23-24H,5,16-22H2,1-4H3.
What are the key properties of tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate?
tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate has a molecular weight of 504.67 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate is sourced from PubChem (CID 67385359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).