tert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate

C23H28Cl2N4O3 — CID 58077325

IUPACtert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate
SMILESCCc1nn(CCCC(=O)OC(C)(C)C)c(Cn2cccn2)c1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H28Cl2N4O3/c1-5-19-22(31-18-13-16(24)12-17(25)14-18)20(15-28-10-7-9-26-28)29(27-19)11-6-8-21(30)32-23(2,3)4/h7,9-10,12-14H,5-6,8,11,15H2,1-4H3
InChIKeyHJEZTFLNWYYDDO-UHFFFAOYSA-N
MW479.41 g/mol
LogP5.91
Rot. Bonds9

About tert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate

tert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate (PubChem CID 58077325) has the molecular formula C23H28Cl2N4O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is tert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate
PubChem CID58077325
Molecular FormulaC23H28Cl2N4O3
Molecular Weight479.41 g/mol
Exact Mass478.15
IUPAC Nametert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate
SMILESCCc1nn(CCCC(=O)OC(C)(C)C)c(Cn2cccn2)c1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C23H28Cl2N4O3/c1-5-19-22(31-18-13-16(24)12-17(25)14-18)20(15-28-10-7-9-26-28)29(27-19)11-6-8-21(30)32-23(2,3)4/h7,9-10,12-14H,5-6,8,11,15H2,1-4H3
InChIKeyHJEZTFLNWYYDDO-UHFFFAOYSA-N
XLogP5.91
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate?
The IUPAC name of tert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate (CID 58077325) is tert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate?
The canonical SMILES for tert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate is CCc1nn(CCCC(=O)OC(C)(C)C)c(Cn2cccn2)c1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate?
The InChIKey is HJEZTFLNWYYDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3/c1-5-19-22(31-18-13-16(24)12-17(25)14-18)20(15-28-10-7-9-26-28)29(27-19)11-6-8-21(30)32-23(2,3)4/h7,9-10,12-14H,5-6,8,11,15H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate?
tert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate has a molecular weight of 479.41 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3,5-dichlorophenoxy)-3-ethyl-5-(pyrazol-1-ylmethyl)pyrazol-1-yl]butanoate is sourced from PubChem (CID 58077325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).