tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

C18H23ClN4O4 — CID 176913744

IUPACtert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)C3CCOCC3)cnn12
InChIInChI=1S/C18H23ClN4O4/c1-18(2,3)27-17(25)22(4)14-9-13(19)21-16-12(10-20-23(14)16)15(24)11-5-7-26-8-6-11/h9-11H,5-8H2,1-4H3
InChIKeySYLLUTVUGMUYKC-UHFFFAOYSA-N
MW394.86 g/mol
LogP3.36
Rot. Bonds3

About tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate

tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 176913744) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID176913744
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC Nametert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)C3CCOCC3)cnn12
InChIInChI=1S/C18H23ClN4O4/c1-18(2,3)27-17(25)22(4)14-9-13(19)21-16-12(10-20-23(14)16)15(24)11-5-7-26-8-6-11/h9-11H,5-8H2,1-4H3
InChIKeySYLLUTVUGMUYKC-UHFFFAOYSA-N
XLogP3.36
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 176913744) is tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cc(Cl)nc2c(C(=O)C3CCOCC3)cnn12.
What is the InChIKey of tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is SYLLUTVUGMUYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4/c1-18(2,3)27-17(25)22(4)14-9-13(19)21-16-12(10-20-23(14)16)15(24)11-5-7-26-8-6-11/h9-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 394.86 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-chloro-3-(oxane-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 176913744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).