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

C10H9ClN4O2 — CID 174213587

IUPACtrans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1Cn1ncc2cnc(Cl)nc21
InChIInChI=1S/C10H9ClN4O2/c11-10-12-2-6-3-13-15(8(6)14-10)4-5-1-7(5)9(16)17/h2-3,5,7H,1,4H2,(H,16,17)/t5-,7-/m1/s1
InChIKeyWXJWLAPCGFOWGR-IYSWYEEDSA-N
MW252.66 g/mol
LogP1.20
Rot. Bonds3

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

trans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 174213587) has the molecular formula C10H9ClN4O2 and a molecular weight of 252.66 g/mol. Its IUPAC name is trans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID174213587
Molecular FormulaC10H9ClN4O2
Molecular Weight252.66 g/mol
Exact Mass252.04
IUPAC Nametrans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1Cn1ncc2cnc(Cl)nc21
InChIInChI=1S/C10H9ClN4O2/c11-10-12-2-6-3-13-15(8(6)14-10)4-5-1-7(5)9(16)17/h2-3,5,7H,1,4H2,(H,16,17)/t5-,7-/m1/s1
InChIKeyWXJWLAPCGFOWGR-IYSWYEEDSA-N
XLogP1.20
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid (CID 174213587) is trans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@H]1Cn1ncc2cnc(Cl)nc21.
What is the InChIKey of trans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is WXJWLAPCGFOWGR-IYSWYEEDSA-N. The full InChI is InChI=1S/C10H9ClN4O2/c11-10-12-2-6-3-13-15(8(6)14-10)4-5-1-7(5)9(16)17/h2-3,5,7H,1,4H2,(H,16,17)/t5-,7-/m1/s1.
What are the key properties of trans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid?
trans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 252.66 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 174213587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).