methyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate

C20H22N4O2 — CID 163310725

IUPACmethyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(c2c(C)c(C)nc3ccnn23)C1
InChIInChI=1S/C20H22N4O2/c1-14-15(2)22-17-9-11-21-24(17)18(14)23-12-10-20(13-23,19(25)26-3)16-7-5-4-6-8-16/h4-9,11H,10,12-13H2,1-3H3
InChIKeyKXIFHMUNHFNRCO-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.67
Rot. Bonds3

About methyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate

methyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate (PubChem CID 163310725) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate
PubChem CID163310725
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Namemethyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(c2c(C)c(C)nc3ccnn23)C1
InChIInChI=1S/C20H22N4O2/c1-14-15(2)22-17-9-11-21-24(17)18(14)23-12-10-20(13-23,19(25)26-3)16-7-5-4-6-8-16/h4-9,11H,10,12-13H2,1-3H3
InChIKeyKXIFHMUNHFNRCO-UHFFFAOYSA-N
XLogP2.67
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate (CID 163310725) is methyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate is COC(=O)C1(c2ccccc2)CCN(c2c(C)c(C)nc3ccnn23)C1.
What is the InChIKey of methyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate?
The InChIKey is KXIFHMUNHFNRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14-15(2)22-17-9-11-21-24(17)18(14)23-12-10-20(13-23,19(25)26-3)16-7-5-4-6-8-16/h4-9,11H,10,12-13H2,1-3H3.
What are the key properties of methyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate?
methyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 163310725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).