3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

C19H26N6O2 — CID 70711896

IUPAC3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESCc1nc(N2CCCC2)nc(N2CCn3nc(CCC(=O)O)cc3C2)c1C
InChIInChI=1S/C19H26N6O2/c1-13-14(2)20-19(23-7-3-4-8-23)21-18(13)24-9-10-25-16(12-24)11-15(22-25)5-6-17(26)27/h11H,3-10,12H2,1-2H3,(H,26,27)
InChIKeyBCCAQJUMKFHFGN-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.93
Rot. Bonds5

About 3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (PubChem CID 70711896) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
PubChem CID70711896
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
SMILESCc1nc(N2CCCC2)nc(N2CCn3nc(CCC(=O)O)cc3C2)c1C
InChIInChI=1S/C19H26N6O2/c1-13-14(2)20-19(23-7-3-4-8-23)21-18(13)24-9-10-25-16(12-24)11-15(22-25)5-6-17(26)27/h11H,3-10,12H2,1-2H3,(H,26,27)
InChIKeyBCCAQJUMKFHFGN-UHFFFAOYSA-N
XLogP1.93
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid (CID 70711896) is 3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is Cc1nc(N2CCCC2)nc(N2CCn3nc(CCC(=O)O)cc3C2)c1C.
What is the InChIKey of 3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
The InChIKey is BCCAQJUMKFHFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-13-14(2)20-19(23-7-3-4-8-23)21-18(13)24-9-10-25-16(12-24)11-15(22-25)5-6-17(26)27/h11H,3-10,12H2,1-2H3,(H,26,27).
What are the key properties of 3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid?
3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid has a molecular weight of 370.46 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid is sourced from PubChem (CID 70711896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).