tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate

C28H39N9O2 — CID 121391043

IUPACtert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(CCN4CCN(C(=O)OC(C)(C)C)CC4)c3)cn3nccc23)cn1
InChIInChI=1S/C28H39N9O2/c1-6-23(7-2)36-19-22(17-31-36)26-25-8-9-29-37(25)20-24(32-26)21-16-30-35(18-21)15-12-33-10-13-34(14-11-33)27(38)39-28(3,4)5/h8-9,16-20,23H,6-7,10-15H2,1-5H3
InChIKeyUMECYHATIKWMJN-UHFFFAOYSA-N
MW533.68 g/mol
LogP4.37
Rot. Bonds8

About tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 121391043) has the molecular formula C28H39N9O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID121391043
Molecular FormulaC28H39N9O2
Molecular Weight533.68 g/mol
Exact Mass533.32
IUPAC Nametert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCCC(CC)n1cc(-c2nc(-c3cnn(CCN4CCN(C(=O)OC(C)(C)C)CC4)c3)cn3nccc23)cn1
InChIInChI=1S/C28H39N9O2/c1-6-23(7-2)36-19-22(17-31-36)26-25-8-9-29-37(25)20-24(32-26)21-16-30-35(18-21)15-12-33-10-13-34(14-11-33)27(38)39-28(3,4)5/h8-9,16-20,23H,6-7,10-15H2,1-5H3
InChIKeyUMECYHATIKWMJN-UHFFFAOYSA-N
XLogP4.37
TPSA98.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-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-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate (CID 121391043) is tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate is CCC(CC)n1cc(-c2nc(-c3cnn(CCN4CCN(C(=O)OC(C)(C)C)CC4)c3)cn3nccc23)cn1.
What is the InChIKey of tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is UMECYHATIKWMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N9O2/c1-6-23(7-2)36-19-22(17-31-36)26-25-8-9-29-37(25)20-24(32-26)21-16-30-35(18-21)15-12-33-10-13-34(14-11-33)27(38)39-28(3,4)5/h8-9,16-20,23H,6-7,10-15H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 533.68 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[4-(1-pentan-3-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 121391043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).