1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one

C22H27N5O2 — CID 53018655

IUPAC1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCc2c(c(-c3nc(Cc4ccccc4)no3)nn2C)C1
InChIInChI=1S/C22H27N5O2/c1-4-16(5-2)22(28)27-12-11-18-17(14-27)20(24-26(18)3)21-23-19(25-29-21)13-15-9-7-6-8-10-15/h6-10,16H,4-5,11-14H2,1-3H3
InChIKeyTUTNGFNTBKXQQJ-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.38
Rot. Bonds6

About 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one

1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one (PubChem CID 53018655) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one
PubChem CID53018655
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCc2c(c(-c3nc(Cc4ccccc4)no3)nn2C)C1
InChIInChI=1S/C22H27N5O2/c1-4-16(5-2)22(28)27-12-11-18-17(14-27)20(24-26(18)3)21-23-19(25-29-21)13-15-9-7-6-8-10-15/h6-10,16H,4-5,11-14H2,1-3H3
InChIKeyTUTNGFNTBKXQQJ-UHFFFAOYSA-N
XLogP3.38
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one (CID 53018655) is 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCc2c(c(-c3nc(Cc4ccccc4)no3)nn2C)C1.
What is the InChIKey of 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one?
The InChIKey is TUTNGFNTBKXQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-4-16(5-2)22(28)27-12-11-18-17(14-27)20(24-26(18)3)21-23-19(25-29-21)13-15-9-7-6-8-10-15/h6-10,16H,4-5,11-14H2,1-3H3.
What are the key properties of 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one?
1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one has a molecular weight of 393.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 53018655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).