tert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate

C19H20ClN5O4 — CID 87250020

IUPACtert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(Cl)nc2ccnn12)C1CC1C=C1CC(=O)NC1=O
InChIInChI=1S/C19H20ClN5O4/c1-19(2,3)29-18(28)24(16-9-13(20)22-14-4-5-21-25(14)16)12-7-10(12)6-11-8-15(26)23-17(11)27/h4-6,9-10,12H,7-8H2,1-3H3,(H,23,26,27)
InChIKeyXGBHCPYCXPRFPI-UHFFFAOYSA-N
MW417.85 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate

tert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate (PubChem CID 87250020) has the molecular formula C19H20ClN5O4 and a molecular weight of 417.85 g/mol. Its IUPAC name is tert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate
PubChem CID87250020
Molecular FormulaC19H20ClN5O4
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Nametert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N(c1cc(Cl)nc2ccnn12)C1CC1C=C1CC(=O)NC1=O
InChIInChI=1S/C19H20ClN5O4/c1-19(2,3)29-18(28)24(16-9-13(20)22-14-4-5-21-25(14)16)12-7-10(12)6-11-8-15(26)23-17(11)27/h4-6,9-10,12H,7-8H2,1-3H3,(H,23,26,27)
InChIKeyXGBHCPYCXPRFPI-UHFFFAOYSA-N
XLogP2.49
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate (CID 87250020) is tert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)N(c1cc(Cl)nc2ccnn12)C1CC1C=C1CC(=O)NC1=O.
What is the InChIKey of tert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate?
The InChIKey is XGBHCPYCXPRFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4/c1-19(2,3)29-18(28)24(16-9-13(20)22-14-4-5-21-25(14)16)12-7-10(12)6-11-8-15(26)23-17(11)27/h4-6,9-10,12H,7-8H2,1-3H3,(H,23,26,27).
What are the key properties of tert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate?
tert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate has a molecular weight of 417.85 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-[2-[(2,5-dioxopyrrolidin-3-ylidene)methyl]cyclopropyl]carbamate is sourced from PubChem (CID 87250020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).