trans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate

C12H13ClN4O2 — CID 165171921

IUPACtrans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1Cn1ncc2cnc(Cl)nc21
InChIInChI=1S/C12H13ClN4O2/c1-2-19-11(18)9-3-7(9)6-17-10-8(5-15-17)4-14-12(13)16-10/h4-5,7,9H,2-3,6H2,1H3/t7-,9-/m1/s1
InChIKeyKFOCCHUDPAGEGK-VXNVDRBHSA-N
MW280.72 g/mol
LogP1.68
Rot. Bonds4

About trans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate (PubChem CID 165171921) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate
PubChem CID165171921
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Nametrans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1Cn1ncc2cnc(Cl)nc21
InChIInChI=1S/C12H13ClN4O2/c1-2-19-11(18)9-3-7(9)6-17-10-8(5-15-17)4-14-12(13)16-10/h4-5,7,9H,2-3,6H2,1H3/t7-,9-/m1/s1
InChIKeyKFOCCHUDPAGEGK-VXNVDRBHSA-N
XLogP1.68
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate (CID 165171921) is trans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@H]1Cn1ncc2cnc(Cl)nc21.
What is the InChIKey of trans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate?
The InChIKey is KFOCCHUDPAGEGK-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-2-19-11(18)9-3-7(9)6-17-10-8(5-15-17)4-14-12(13)16-10/h4-5,7,9H,2-3,6H2,1H3/t7-,9-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate has a molecular weight of 280.72 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 165171921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).