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

IUPACtert-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
SMILESCC(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
InChIInChI=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
InChIKeyFRCYHDFNHYCXMK-UHFFFAOYSA-N
MW746.25 g/mol
LogP7.14
Rot. Bonds7

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 Nametert-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 CID158116943
Molecular FormulaC35H36ClN9O6S
Molecular Weight746.25 g/mol
Exact Mass745.22
IUPAC Nametert-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
SMILESCC(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
InChIInChI=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
InChIKeyFRCYHDFNHYCXMK-UHFFFAOYSA-N
XLogP7.14
TPSA177.39 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.25
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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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).