tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate

C30H39ClN8O5 — CID 159922553

IUPACtert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]ccc3n2)C1.CC(C)(C)OC(=O)N1CCC(c2cc(Cl)n3nccc3n2)C1
InChIInChI=1S/C15H19ClN4O2.C15H20N4O3/c1-15(2,3)22-14(21)19-7-5-10(9-19)11-8-12(16)20-13(18-11)4-6-17-20;1-15(2,3)22-14(21)18-7-5-10(9-18)11-8-13(20)19-12(17-11)4-6-16-19/h4,6,8,10H,5,7,9H2,1-3H3;4,6,8,10,16H,5,7,9H2,1-3H3
InChIKeyTXHBXWHJMJOLHJ-UHFFFAOYSA-N
MW627.15 g/mol
LogP4.85
Rot. Bonds2

About tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate (PubChem CID 159922553) has the molecular formula C30H39ClN8O5 and a molecular weight of 627.15 g/mol. Its IUPAC name is tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate
PubChem CID159922553
Molecular FormulaC30H39ClN8O5
Molecular Weight627.15 g/mol
Exact Mass626.27
IUPAC Nametert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]ccc3n2)C1.CC(C)(C)OC(=O)N1CCC(c2cc(Cl)n3nccc3n2)C1
InChIInChI=1S/C15H19ClN4O2.C15H20N4O3/c1-15(2,3)22-14(21)19-7-5-10(9-19)11-8-12(16)20-13(18-11)4-6-17-20;1-15(2,3)22-14(21)18-7-5-10(9-18)11-8-13(20)19-12(17-11)4-6-16-19/h4,6,8,10H,5,7,9H2,1-3H3;4,6,8,10,16H,5,7,9H2,1-3H3
InChIKeyTXHBXWHJMJOLHJ-UHFFFAOYSA-N
XLogP4.85
TPSA139.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.15
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 86664785
tert-butyl (3S)-3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 124518617
tert-butyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;tert-butyl 4-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
CID 158252625
tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 160997114
methyl 4-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate;methyl 4-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexane-1-carboxylate
CID 158724030
tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;5-cyclohexyl-7-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 158331380
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-1-carboxylate
CID 67494768
tert-butyl 3-(7-methylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;7-methylsulfanyl-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
CID 157052045
tert-butyl 5-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-2-carboxylate
CID 91191786
tert-butyl (3R)-3-(6-chloro-2-methylpyrimidin-4-yl)piperidine-1-carboxylate
CID 95970009
tert-butyl 3-pyrazolo[1,5-a]pyrimidin-7-ylpiperidine-1-carboxylate
CID 139481930
5-[1-(3-ethyl-1,2-oxazole-5-carbonyl)piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110132819

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate (CID 159922553) is tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]ccc3n2)C1.CC(C)(C)OC(=O)N1CCC(c2cc(Cl)n3nccc3n2)C1.
What is the InChIKey of tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is TXHBXWHJMJOLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2.C15H20N4O3/c1-15(2,3)22-14(21)19-7-5-10(9-19)11-8-12(16)20-13(18-11)4-6-17-20;1-15(2,3)22-14(21)18-7-5-10(9-18)11-8-13(20)19-12(17-11)4-6-16-19/h4,6,8,10H,5,7,9H2,1-3H3;4,6,8,10,16H,5,7,9H2,1-3H3.
What are the key properties of tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 627.15 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate;tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 159922553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).