methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate

C20H22N4O2 — CID 161126543

IUPACmethyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cnn3c(N)cc(C4CCCCC4)nc23)c1
InChIInChI=1S/C20H22N4O2/c1-26-20(25)15-9-5-8-14(10-15)16-12-22-24-18(21)11-17(23-19(16)24)13-6-3-2-4-7-13/h5,8-13H,2-4,6-7,21H2,1H3
InChIKeyKHJIFXAYWGJEJO-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.81
Rot. Bonds3

About methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate

methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate (PubChem CID 161126543) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
PubChem CID161126543
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Namemethyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
SMILESCOC(=O)c1cccc(-c2cnn3c(N)cc(C4CCCCC4)nc23)c1
InChIInChI=1S/C20H22N4O2/c1-26-20(25)15-9-5-8-14(10-15)16-12-22-24-18(21)11-17(23-19(16)24)13-6-3-2-4-7-13/h5,8-13H,2-4,6-7,21H2,1H3
InChIKeyKHJIFXAYWGJEJO-UHFFFAOYSA-N
XLogP3.81
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate?
The IUPAC name of methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate (CID 161126543) is methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate.
What is the SMILES notation for methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate?
The canonical SMILES for methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate is COC(=O)c1cccc(-c2cnn3c(N)cc(C4CCCCC4)nc23)c1.
What is the InChIKey of methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate?
The InChIKey is KHJIFXAYWGJEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-26-20(25)15-9-5-8-14(10-15)16-12-22-24-18(21)11-17(23-19(16)24)13-6-3-2-4-7-13/h5,8-13H,2-4,6-7,21H2,1H3.
What are the key properties of methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate?
methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate has a molecular weight of 350.42 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7-amino-5-cyclohexylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate is sourced from PubChem (CID 161126543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).