tert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

C25H35N3O4 — CID 6622666

IUPACtert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H35N3O4/c1-7-31-23(29)21-16-26-28(20-10-8-18(9-11-20)17(2)3)22(21)19-12-14-27(15-13-19)24(30)32-25(4,5)6/h8-11,16-17,19H,7,12-15H2,1-6H3
InChIKeyJFVGXLBARVKIOE-UHFFFAOYSA-N
MW441.57 g/mol
LogP5.29
Rot. Bonds5

About tert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 6622666) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is tert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID6622666
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Nametert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H35N3O4/c1-7-31-23(29)21-16-26-28(20-10-8-18(9-11-20)17(2)3)22(21)19-12-14-27(15-13-19)24(30)32-25(4,5)6/h8-11,16-17,19H,7,12-15H2,1-6H3
InChIKeyJFVGXLBARVKIOE-UHFFFAOYSA-N
XLogP5.29
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 129024624
CID 827523
CID 827523
CID 827499
CID 827499
CID 882876
CID 882876
CID 883633
CID 883633
CID 2121566
CID 2121566
CID 16020031
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CID 16020033
CID 16020033

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 6622666) is tert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(C)C)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is JFVGXLBARVKIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-7-31-23(29)21-16-26-28(20-10-8-18(9-11-20)17(2)3)22(21)19-12-14-27(15-13-19)24(30)32-25(4,5)6/h8-11,16-17,19H,7,12-15H2,1-6H3.
What are the key properties of tert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 441.57 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-ethoxycarbonyl-1-(4-propan-2-ylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 6622666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).