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

C23H27N3O — CID 70168149

IUPAC3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1cccc(-c2n[nH]c3c2Cc2ccccc2-3)c1
InChIInChI=1S/C23H27N3O/c1-3-26(4-2)13-8-14-27-19-11-7-10-18(15-19)22-21-16-17-9-5-6-12-20(17)23(21)25-24-22/h5-7,9-12,15H,3-4,8,13-14,16H2,1-2H3,(H,24,25)
InChIKeyVRNSIXYPWGAWPD-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.76
Rot. Bonds8

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

3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-diethylpropan-1-amine (PubChem CID 70168149) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-diethylpropan-1-amine
PubChem CID70168149
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCOc1cccc(-c2n[nH]c3c2Cc2ccccc2-3)c1
InChIInChI=1S/C23H27N3O/c1-3-26(4-2)13-8-14-27-19-11-7-10-18(15-19)22-21-16-17-9-5-6-12-20(17)23(21)25-24-22/h5-7,9-12,15H,3-4,8,13-14,16H2,1-2H3,(H,24,25)
InChIKeyVRNSIXYPWGAWPD-UHFFFAOYSA-N
XLogP4.76
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.76
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-diethylpropan-1-amine?
The IUPAC name of 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-diethylpropan-1-amine (CID 70168149) is 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-diethylpropan-1-amine is CCN(CC)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-diethylpropan-1-amine?
The InChIKey is VRNSIXYPWGAWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-3-26(4-2)13-8-14-27-19-11-7-10-18(15-19)22-21-16-17-9-5-6-12-20(17)23(21)25-24-22/h5-7,9-12,15H,3-4,8,13-14,16H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-diethylpropan-1-amine?
3-[3-(1,4-dihydroindeno[2,1-d]pyrazol-3-yl)phenoxy]-N,N-diethylpropan-1-amine has a molecular weight of 361.49 g/mol, XLogP of 4.76, 8 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-diethylpropan-1-amine is sourced from PubChem (CID 70168149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).