tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C38H43ClN8O8S — CID 123807990

About tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate

tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 123807990) has the molecular formula C38H43ClN8O8S and a molecular weight of 807.33 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
• PubChem CID: 123807990
• Molecular Formula: C38H43ClN8O8S
• Molecular Weight: 807.33 g/mol
• Exact Mass: 806.26
• IUPAC Name: tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N(c1cc(-c2cccc(CS(C)(=O)=O)c2)nc2c(C=O)cnn12)C1CC1.CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(C=O)cnn12)C1CC1
• InChI: InChI=1S/C23H26N4O5S.C15H17ClN4O3/c1-23(2,3)32-22(29)26(18-8-9-18)20-11-19(25-21-17(13-28)12-24-27(20)21)16-7-5-6-15(10-16)14-33(4,30)31;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/h5-7,10-13,18H,8-9,14H2,1-4H3;6-8,10H,4-5H2,1-3H3
• InChIKey: VVHVBBDVINKYHT-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 187.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.33
LogP ≤ 5	6.76
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-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The IUPAC name of tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 123807990) is tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

What is the SMILES notation for tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The canonical SMILES for tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is CC(C)(C)OC(=O)N(c1cc(-c2cccc(CS(C)(=O)=O)c2)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-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

The InChIKey is VVHVBBDVINKYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S.C15H17ClN4O3/c1-23(2,3)32-22(29)26(18-8-9-18)20-11-19(25-21-17(13-28)12-24-27(20)21)16-7-5-6-15(10-16)14-33(4,30)31;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/h5-7,10-13,18H,8-9,14H2,1-4H3;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-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate?

tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 807.33 g/mol, XLogP of 6.76, 9 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-cyclopropyl-N-[3-formyl-5-[3-(methylsulfonylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 123807990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).