[1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone

C17H26N4O2 — CID 97389061

IUPAC[1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCC2)c2c1CN(CC1CCOCC1)C2
InChIInChI=1S/C17H26N4O2/c1-19-15-12-20(10-13-4-8-23-9-5-13)11-14(15)16(18-19)17(22)21-6-2-3-7-21/h13H,2-12H2,1H3
InChIKeyGLWITEDEQQQGLN-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.40
Rot. Bonds3

About [1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone

[1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 97389061) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is [1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID97389061
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name[1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCn1nc(C(=O)N2CCCC2)c2c1CN(CC1CCOCC1)C2
InChIInChI=1S/C17H26N4O2/c1-19-15-12-20(10-13-4-8-23-9-5-13)11-14(15)16(18-19)17(22)21-6-2-3-7-21/h13H,2-12H2,1H3
InChIKeyGLWITEDEQQQGLN-UHFFFAOYSA-N
XLogP1.40
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone (CID 97389061) is [1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone is Cn1nc(C(=O)N2CCCC2)c2c1CN(CC1CCOCC1)C2.
What is the InChIKey of [1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is GLWITEDEQQQGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-19-15-12-20(10-13-4-8-23-9-5-13)11-14(15)16(18-19)17(22)21-6-2-3-7-21/h13H,2-12H2,1H3.
What are the key properties of [1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone?
[1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 318.42 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(oxan-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 97389061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).