Tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate

C₃₅H₃₆ClN₉O₆S — CID 158116943

About Tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate

Tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate (PubChem CID 158116943) has the molecular formula C₃₅H₃₆ClN₉O₆S and a molecular weight of 746.25 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate
• PubChem CID: 158116943
• Molecular Formula: C₃₅H₃₆ClN₉O₆S
• Molecular Weight: 746.25 g/mol
• Exact Mass: 745.22
• IUPAC Name: tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate
• SMILES: CC(C)(C)OC(=O)N(c1cc(-c2ccc(C#N)s2)nc2c(C=O)cnn12)C1CC1.CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(C=O)cnn12)C1CC1
• InChI: InChI=1S/C20H19N5O3S.C15H17ClN4O3/c1-20(2,3)28-19(27)24(13-4-5-13)17-8-15(16-7-6-14(9-21)29-16)23-18-12(11-26)10-22-25(17)18;1-15(2,3)23-14(22)19(10-4-5-10)12-6-11(16)18-13-9(8-21)7-17-20(12)13/h6-8,10-11,13H,4-5H2,1-3H3;6-8,10H,4-5H2,1-3H3
• InChIKey: FRCYHDFNHYCXMK-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 177.39 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.25
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate?

The IUPAC name of Tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate (CID 158116943) is tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate.

What is the SMILES notation for Tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate?

The canonical SMILES for Tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(c1cc(-c2ccc(C#N)s2)nc2c(C=O)cnn12)C1CC1.CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(C=O)cnn12)C1CC1.

What is the InChIKey of Tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate?

The InChIKey is FRCYHDFNHYCXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S.C15H17ClN4O3/c1-20(2,3)28-19(27)24(13-4-5-13)17-8-15(16-7-6-14(9-21)29-16)23-18-12(11-26)10-22-25(17)18;1-15(2,3)23-14(22)19(10-4-5-10)12-6-11(16)18-13-9(8-21)7-17-20(12)13/h6-8,10-11,13H,4-5H2,1-3H3;6-8,10H,4-5H2,1-3H3.

What are the key properties of Tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate?

Tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate has a molecular weight of 746.25 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-[5-(5-cyanothiophen-2-yl)-3-formylpyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate is sourced from PubChem (CID 158116943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158116943 — identifiers, structure, computed properties (public domain)

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