tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H36N8O2 — CID 121378321

IUPACtert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cn3nccc23)cn1
InChIInChI=1S/C27H36N8O2/c1-6-21(7-2)33-17-20(15-30-33)25-24-8-11-28-35(24)18-23(31-25)19-14-29-34(16-19)22-9-12-32(13-10-22)26(36)37-27(3,4)5/h8,11,14-18,21-22H,6-7,9-10,12-13H2,1-5H3
InChIKeyPCTGOYWCOXMHMK-UHFFFAOYSA-N
MW504.64 g/mol
LogP5.39
Rot. Bonds6

About tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 121378321) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID121378321
Molecular FormulaC27H36N8O2
Molecular Weight504.64 g/mol
Exact Mass504.30
IUPAC Nametert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cn3nccc23)cn1
InChIInChI=1S/C27H36N8O2/c1-6-21(7-2)33-17-20(15-30-33)25-24-8-11-28-35(24)18-23(31-25)19-14-29-34(16-19)22-9-12-32(13-10-22)26(36)37-27(3,4)5/h8,11,14-18,21-22H,6-7,9-10,12-13H2,1-5H3
InChIKeyPCTGOYWCOXMHMK-UHFFFAOYSA-N
XLogP5.39
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 121378321) is tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CCC(CC)n1cc(-c2nc(-c3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)cn3nccc23)cn1.
What is the InChIKey of tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is PCTGOYWCOXMHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-6-21(7-2)33-17-20(15-30-33)25-24-8-11-28-35(24)18-23(31-25)19-14-29-34(16-19)22-9-12-32(13-10-22)26(36)37-27(3,4)5/h8,11,14-18,21-22H,6-7,9-10,12-13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 504.64 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 121378321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).