methyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate

C16H19N7O2 — CID 71108781

IUPACmethyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cn[nH]c4)c3n2)CN1
InChIInChI=1S/C16H19N7O2/c1-25-16(24)12-3-2-9(5-18-12)13-4-14(17)23-15(22-13)11(8-21-23)10-6-19-20-7-10/h4,6-9,12,18H,2-3,5,17H2,1H3,(H,19,20)/t9-,12-/m0/s1
InChIKeyIGCYDLHHXJPTKQ-CABZTGNLSA-N
MW341.38 g/mol
LogP0.71
Rot. Bonds3

About methyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate

methyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (PubChem CID 71108781) has the molecular formula C16H19N7O2 and a molecular weight of 341.38 g/mol. Its IUPAC name is methyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
PubChem CID71108781
Molecular FormulaC16H19N7O2
Molecular Weight341.38 g/mol
Exact Mass341.16
IUPAC Namemethyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cn[nH]c4)c3n2)CN1
InChIInChI=1S/C16H19N7O2/c1-25-16(24)12-3-2-9(5-18-12)13-4-14(17)23-15(22-13)11(8-21-23)10-6-19-20-7-10/h4,6-9,12,18H,2-3,5,17H2,1H3,(H,19,20)/t9-,12-/m0/s1
InChIKeyIGCYDLHHXJPTKQ-CABZTGNLSA-N
XLogP0.71
TPSA123.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate (CID 71108781) is methyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is COC(=O)[C@@H]1CC[C@H](c2cc(N)n3ncc(-c4cn[nH]c4)c3n2)CN1.
What is the InChIKey of methyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
The InChIKey is IGCYDLHHXJPTKQ-CABZTGNLSA-N. The full InChI is InChI=1S/C16H19N7O2/c1-25-16(24)12-3-2-9(5-18-12)13-4-14(17)23-15(22-13)11(8-21-23)10-6-19-20-7-10/h4,6-9,12,18H,2-3,5,17H2,1H3,(H,19,20)/t9-,12-/m0/s1.
What are the key properties of methyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate?
methyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate has a molecular weight of 341.38 g/mol, XLogP of 0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-5-[7-amino-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-2-carboxylate is sourced from PubChem (CID 71108781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).