tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C27H33N9O4 — CID 172587354

About tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 172587354) has the molecular formula C27H33N9O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
• PubChem CID: 172587354
• Molecular Formula: C27H33N9O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(C=O)CC5)nc4C#N)c3n2)CC1
• InChI: InChI=1S/C27H33N9O4/c1-27(2,3)40-26(39)34-12-10-33(11-13-34)23-8-9-35-24(31-23)20(15-29-35)25(38)30-22-16-36(32-21(22)14-28)19-6-4-18(17-37)5-7-19/h8-9,15-19H,4-7,10-13H2,1-3H3,(H,30,38)
• InChIKey: AKGQZIGJIXEUNY-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 150.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 172587354) is tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(C=O)CC5)nc4C#N)c3n2)CC1.

What is the InChIKey of tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

The InChIKey is AKGQZIGJIXEUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O4/c1-27(2,3)40-26(39)34-12-10-33(11-13-34)23-8-9-35-24(31-23)20(15-29-35)25(38)30-22-16-36(32-21(22)14-28)19-6-4-18(17-37)5-7-19/h8-9,15-19H,4-7,10-13H2,1-3H3,(H,30,38).

What are the key properties of tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?

tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 547.62 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172587354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).