[5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone

C21H36N4O — CID 45162186

IUPAC[5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)CCNC1CCc2c(c(C(=O)N3CCCC3)nn2CC(C)C)C1
InChIInChI=1S/C21H36N4O/c1-15(2)9-10-22-17-7-8-19-18(13-17)20(23-25(19)14-16(3)4)21(26)24-11-5-6-12-24/h15-17,22H,5-14H2,1-4H3
InChIKeyAJRJLBNWSQACEG-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.27
Rot. Bonds7

About [5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone

[5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 45162186) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is [5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID45162186
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name[5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)CCNC1CCc2c(c(C(=O)N3CCCC3)nn2CC(C)C)C1
InChIInChI=1S/C21H36N4O/c1-15(2)9-10-22-17-7-8-19-18(13-17)20(23-25(19)14-16(3)4)21(26)24-11-5-6-12-24/h15-17,22H,5-14H2,1-4H3
InChIKeyAJRJLBNWSQACEG-UHFFFAOYSA-N
XLogP3.27
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone (CID 45162186) is [5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is CC(C)CCNC1CCc2c(c(C(=O)N3CCCC3)nn2CC(C)C)C1.
What is the InChIKey of [5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is AJRJLBNWSQACEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-15(2)9-10-22-17-7-8-19-18(13-17)20(23-25(19)14-16(3)4)21(26)24-11-5-6-12-24/h15-17,22H,5-14H2,1-4H3.
What are the key properties of [5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone?
[5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 360.55 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 45162186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).