tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate

C13H17ClN4O3 — CID 154606669

IUPACtert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate
SMILESCOc1nc(Cl)nc2cnn(CCC(=O)OC(C)(C)C)c12
InChIInChI=1S/C13H17ClN4O3/c1-13(2,3)21-9(19)5-6-18-10-8(7-15-18)16-12(14)17-11(10)20-4/h7H,5-6H2,1-4H3
InChIKeyOCXOLSHVKPPRRC-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.22
Rot. Bonds4

About tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate

tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate (PubChem CID 154606669) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate
PubChem CID154606669
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Nametert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate
SMILESCOc1nc(Cl)nc2cnn(CCC(=O)OC(C)(C)C)c12
InChIInChI=1S/C13H17ClN4O3/c1-13(2,3)21-9(19)5-6-18-10-8(7-15-18)16-12(14)17-11(10)20-4/h7H,5-6H2,1-4H3
InChIKeyOCXOLSHVKPPRRC-UHFFFAOYSA-N
XLogP2.22
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-methoxy-1H-pyrazolo(4,3-d)pyrimidine
CID 83872447
5-Chloro-7-methoxy-1-methylpyrazolo[4,5-d]pyrimidine
CID 154723347
Ethyl 1-[1-(2,2-dimethylpropyl)-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123179032
Ethyl 5-(5-chloro-3-fluoro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)pentanoate
CID 151816331
5-Chloro-3-fluoro-7-methoxy-1-[2-(triazol-1-ylmethoxy)ethyl]pyrazolo[4,5-d]pyrimidine
CID 178646441
7-Methoxy-2-(oxan-2-yl)pyrazolo[4,3-d]pyrimidine
CID 69174766
ethyl 1-[1-(3-hydroxypropyl)-7-methoxy-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-1H-pyrazole-4-carboxylate
CID 118323864
Ethyl 1-(7-methoxy-1-pentan-3-ylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
CID 123188750
Ethyl 1-[1-(2-ethylbutyl)-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123232794
Ethyl 1-(1-cycloheptyl-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
CID 123342815
Ethyl 1-(7-methoxy-1-methylpyrazolo[4,5-d]pyrimidin-5-yl)pyrazole-4-carboxylate
CID 123392570
ethyl 1-[1-[(2S)-hexan-2-yl]-7-methoxypyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 123441968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate (CID 154606669) is tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate is COc1nc(Cl)nc2cnn(CCC(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate?
The InChIKey is OCXOLSHVKPPRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-13(2,3)21-9(19)5-6-18-10-8(7-15-18)16-12(14)17-11(10)20-4/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate?
tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate has a molecular weight of 312.76 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-chloro-7-methoxypyrazolo[4,5-d]pyrimidin-1-yl)propanoate is sourced from PubChem (CID 154606669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).