tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate

C34H37Cl2N9O7 — CID 158227229

IUPACtert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(C=O)cnn12)C1CC1
InChIInChI=1S/C19H20ClN5O4.C15H17ClN4O3/c1-19(2,3)29-18(28)24(12-4-5-12)15-8-13(20)22-16-11(9-21-25(15)16)6-10-7-14(26)23-17(10)27;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/h6,8-9,12H,4-5,7H2,1-3H3,(H,23,26,27);6-8,10H,4-5H2,1-3H3/b10-6+;
InChIKeyGDYBTZQHIAIEMO-AAGWESIMSA-N
MW754.63 g/mol
LogP5.82
Rot. Bonds6

About tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[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-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate (PubChem CID 158227229) has the molecular formula C34H37Cl2N9O7 and a molecular weight of 754.63 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate
PubChem CID158227229
Molecular FormulaC34H37Cl2N9O7
Molecular Weight754.63 g/mol
Exact Mass753.22
IUPAC Nametert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12)C1CC1.CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(C=O)cnn12)C1CC1
InChIInChI=1S/C19H20ClN5O4.C15H17ClN4O3/c1-19(2,3)29-18(28)24(12-4-5-12)15-8-13(20)22-16-11(9-21-25(15)16)6-10-7-14(26)23-17(10)27;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/h6,8-9,12H,4-5,7H2,1-3H3,(H,23,26,27);6-8,10H,4-5H2,1-3H3/b10-6+;
InChIKeyGDYBTZQHIAIEMO-AAGWESIMSA-N
XLogP5.82
TPSA182.70 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.63
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate (CID 158227229) is tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=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-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate?
The InChIKey is GDYBTZQHIAIEMO-AAGWESIMSA-N. The full InChI is InChI=1S/C19H20ClN5O4.C15H17ClN4O3/c1-19(2,3)29-18(28)24(12-4-5-12)15-8-13(20)22-16-11(9-21-25(15)16)6-10-7-14(26)23-17(10)27;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/h6,8-9,12H,4-5,7H2,1-3H3,(H,23,26,27);6-8,10H,4-5H2,1-3H3/b10-6+;.
What are the key properties of tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[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-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate has a molecular weight of 754.63 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-cyclopropylcarbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate is sourced from PubChem (CID 158227229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).