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

C22H22N6O2 — CID 83275890

IUPAC[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCc2c(c(-c3nc(Cc4ccccc4)no3)nn2C)C1
InChIInChI=1S/C22H22N6O2/c1-26-11-6-9-18(26)22(29)28-12-10-17-16(14-28)20(24-27(17)2)21-23-19(25-30-21)13-15-7-4-3-5-8-15/h3-9,11H,10,12-14H2,1-2H3
InChIKeyKWTWQRYYMWIEQD-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.60
Rot. Bonds4

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

[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 83275890) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is [3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID83275890
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCc2c(c(-c3nc(Cc4ccccc4)no3)nn2C)C1
InChIInChI=1S/C22H22N6O2/c1-26-11-6-9-18(26)22(29)28-12-10-17-16(14-28)20(24-27(17)2)21-23-19(25-30-21)13-15-7-4-3-5-8-15/h3-9,11H,10,12-14H2,1-2H3
InChIKeyKWTWQRYYMWIEQD-UHFFFAOYSA-N
XLogP2.60
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone (CID 83275890) is [3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CCc2c(c(-c3nc(Cc4ccccc4)no3)nn2C)C1.
What is the InChIKey of [3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is KWTWQRYYMWIEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-26-11-6-9-18(26)22(29)28-12-10-17-16(14-28)20(24-27(17)2)21-23-19(25-30-21)13-15-7-4-3-5-8-15/h3-9,11H,10,12-14H2,1-2H3.
What are the key properties of [3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone?
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 402.46 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 83275890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).