1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid

C12H14N4O2 — CID 175732939

IUPAC1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(n2ncc3cncnc32)CCCCC1
InChIInChI=1S/C12H14N4O2/c17-11(18)12(4-2-1-3-5-12)16-10-9(7-15-16)6-13-8-14-10/h6-8H,1-5H2,(H,17,18)
InChIKeyWDXLCYQSCHAQDW-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.57
Rot. Bonds2

About 1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid

1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid (PubChem CID 175732939) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid
PubChem CID175732939
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1(n2ncc3cncnc32)CCCCC1
InChIInChI=1S/C12H14N4O2/c17-11(18)12(4-2-1-3-5-12)16-10-9(7-15-16)6-13-8-14-10/h6-8H,1-5H2,(H,17,18)
InChIKeyWDXLCYQSCHAQDW-UHFFFAOYSA-N
XLogP1.57
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[1-[(1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl)amino]cyclohexyl]acetate
CID 56884029
2-[6-(4-Methylpiperidin-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
CID 156126493
2-[6-(4-Methylcyclohexen-1-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid
CID 156126595
Methyl 3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
CID 165171737
cis-methyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
CID 165171762
cis-ethyl (1S,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
CID 165171783
cis-methyl (1R,2R)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate
CID 165171789
trans-methyl (1S,3S)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
CID 165171813
trans-methyl (1R,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate
CID 165171851
Methyl 4-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)-1-methylcyclohexane-1-carboxylate
CID 165171920
trans-methyl (1R,3R)-3-(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)cyclohexane-1-carboxylate
CID 165171923
cis-methyl (1S,2S)-2-[(6-chloropyrazolo[3,4-d]pyrimidin-1-yl)methyl]cyclopentane-1-carboxylate
CID 165171986

Frequently Asked Questions

What is the IUPAC name of 1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid (CID 175732939) is 1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid is O=C(O)C1(n2ncc3cncnc32)CCCCC1.
What is the InChIKey of 1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid?
The InChIKey is WDXLCYQSCHAQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-11(18)12(4-2-1-3-5-12)16-10-9(7-15-16)6-13-8-14-10/h6-8H,1-5H2,(H,17,18).
What are the key properties of 1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid?
1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazolo[3,4-d]pyrimidin-1-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 175732939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).