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

C16H21ClN4O4 — CID 176913749

IUPACtert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCOCCC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C16H21ClN4O4/c1-16(2,3)25-15(23)20(4)13-8-12(17)19-14-10(9-18-21(13)14)11(22)6-7-24-5/h8-9H,6-7H2,1-5H3
InChIKeyBSMBAKQUVOBJHB-UHFFFAOYSA-N
MW368.82 g/mol
LogP2.97
Rot. Bonds5

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

tert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (PubChem CID 176913749) has the molecular formula C16H21ClN4O4 and a molecular weight of 368.82 g/mol. Its IUPAC name is tert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
PubChem CID176913749
Molecular FormulaC16H21ClN4O4
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC Nametert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate
SMILESCOCCC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12
InChIInChI=1S/C16H21ClN4O4/c1-16(2,3)25-15(23)20(4)13-8-12(17)19-14-10(9-18-21(13)14)11(22)6-7-24-5/h8-9H,6-7H2,1-5H3
InChIKeyBSMBAKQUVOBJHB-UHFFFAOYSA-N
XLogP2.97
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.97
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-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate (CID 176913749) is tert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is COCCC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.
What is the InChIKey of tert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
The InChIKey is BSMBAKQUVOBJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O4/c1-16(2,3)25-15(23)20(4)13-8-12(17)19-14-10(9-18-21(13)14)11(22)6-7-24-5/h8-9H,6-7H2,1-5H3.
What are the key properties of tert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate?
tert-butyl N-[5-chloro-3-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate has a molecular weight of 368.82 g/mol, XLogP of 2.97, 5 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-(3-methoxypropanoyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-methylcarbamate is sourced from PubChem (CID 176913749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).