3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine

C21H23N3O — CID 70167384

IUPAC3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cccc(-c2n[nH]c3c2Cc2ccccc2-3)c1
InChIInChI=1S/C21H23N3O/c1-24(2)11-6-12-25-17-9-5-8-16(13-17)20-19-14-15-7-3-4-10-18(15)21(19)23-22-20/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,22,23)
InChIKeyBRWPNYXBSYKVTB-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.98
Rot. Bonds6

About 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine

3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 70167384) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID70167384
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cccc(-c2n[nH]c3c2Cc2ccccc2-3)c1
InChIInChI=1S/C21H23N3O/c1-24(2)11-6-12-25-17-9-5-8-16(13-17)20-19-14-15-7-3-4-10-18(15)21(19)23-22-20/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,22,23)
InChIKeyBRWPNYXBSYKVTB-UHFFFAOYSA-N
XLogP3.98
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine (CID 70167384) is 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1cccc(-c2n[nH]c3c2Cc2ccccc2-3)c1.
What is the InChIKey of 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is BRWPNYXBSYKVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-24(2)11-6-12-25-17-9-5-8-16(13-17)20-19-14-15-7-3-4-10-18(15)21(19)23-22-20/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,22,23).
What are the key properties of 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine?
3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 333.44 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 70167384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).