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

C36H41Cl2N9O7 — CID 158118015

IUPACtert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12.CC(C)(C)OC(=O)N(CC1CC1)c1cc(Cl)nc2c(C=O)cnn12
InChIInChI=1S/C20H22ClN5O4.C16H19ClN4O3/c1-20(2,3)30-19(29)25(10-11-4-5-11)16-8-14(21)23-17-13(9-22-26(16)17)6-12-7-15(27)24-18(12)28;1-16(2,3)24-15(23)20(8-10-4-5-10)13-6-12(17)19-14-11(9-22)7-18-21(13)14/h6,8-9,11H,4-5,7,10H2,1-3H3,(H,24,27,28);6-7,9-10H,4-5,8H2,1-3H3/b12-6+;
InChIKeyFRGJPCSSMUEKFB-WXIWBVQFSA-N
MW782.69 g/mol
LogP6.31
Rot. Bonds8

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

tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate (PubChem CID 158118015) has the molecular formula C36H41Cl2N9O7 and a molecular weight of 782.69 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-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate
PubChem CID158118015
Molecular FormulaC36H41Cl2N9O7
Molecular Weight782.69 g/mol
Exact Mass781.25
IUPAC Nametert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12.CC(C)(C)OC(=O)N(CC1CC1)c1cc(Cl)nc2c(C=O)cnn12
InChIInChI=1S/C20H22ClN5O4.C16H19ClN4O3/c1-20(2,3)30-19(29)25(10-11-4-5-11)16-8-14(21)23-17-13(9-22-26(16)17)6-12-7-15(27)24-18(12)28;1-16(2,3)24-15(23)20(8-10-4-5-10)13-6-12(17)19-14-11(9-22)7-18-21(13)14/h6,8-9,11H,4-5,7,10H2,1-3H3,(H,24,27,28);6-7,9-10H,4-5,8H2,1-3H3/b12-6+;
InChIKeyFRGJPCSSMUEKFB-WXIWBVQFSA-N
XLogP6.31
TPSA182.70 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.69
LogP ≤ 56.31
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-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate?
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-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate (CID 158118015) is tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate.
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-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate?
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-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate is CC(C)(C)OC(=O)N(CC1CC1)c1cc(Cl)nc2c(/C=C3\CC(=O)NC3=O)cnn12.CC(C)(C)OC(=O)N(CC1CC1)c1cc(Cl)nc2c(C=O)cnn12.
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-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate?
The InChIKey is FRGJPCSSMUEKFB-WXIWBVQFSA-N. The full InChI is InChI=1S/C20H22ClN5O4.C16H19ClN4O3/c1-20(2,3)30-19(29)25(10-11-4-5-11)16-8-14(21)23-17-13(9-22-26(16)17)6-12-7-15(27)24-18(12)28;1-16(2,3)24-15(23)20(8-10-4-5-10)13-6-12(17)19-14-11(9-22)7-18-21(13)14/h6,8-9,11H,4-5,7,10H2,1-3H3,(H,24,27,28);6-7,9-10H,4-5,8H2,1-3H3/b12-6+;.
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-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate?
tert-butyl N-[5-chloro-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate has a molecular weight of 782.69 g/mol, XLogP of 6.31, 8 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-(cyclopropylmethyl)carbamate;tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(cyclopropylmethyl)carbamate is sourced from PubChem (CID 158118015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).