2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine

C30H35N3O2 — CID 14762115

IUPAC2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine
SMILESCCN(CC)CCOC(COc1ccccc1)Cn1nc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C30H35N3O2/c1-3-32(4-2)20-21-34-28(24-35-27-18-12-7-13-19-27)23-33-30(26-16-10-6-11-17-26)22-29(31-33)25-14-8-5-9-15-25/h5-19,22,28H,3-4,20-21,23-24H2,1-2H3
InChIKeyLUAFNYWOMVNZHU-UHFFFAOYSA-N
MW469.63 g/mol
LogP6.02
Rot. Bonds13

About 2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine

2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine (PubChem CID 14762115) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine
PubChem CID14762115
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine
SMILESCCN(CC)CCOC(COc1ccccc1)Cn1nc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C30H35N3O2/c1-3-32(4-2)20-21-34-28(24-35-27-18-12-7-13-19-27)23-33-30(26-16-10-6-11-17-26)22-29(31-33)25-14-8-5-9-15-25/h5-19,22,28H,3-4,20-21,23-24H2,1-2H3
InChIKeyLUAFNYWOMVNZHU-UHFFFAOYSA-N
XLogP6.02
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine?
The IUPAC name of 2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine (CID 14762115) is 2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine.
What is the SMILES notation for 2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine?
The canonical SMILES for 2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine is CCN(CC)CCOC(COc1ccccc1)Cn1nc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine?
The InChIKey is LUAFNYWOMVNZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-3-32(4-2)20-21-34-28(24-35-27-18-12-7-13-19-27)23-33-30(26-16-10-6-11-17-26)22-29(31-33)25-14-8-5-9-15-25/h5-19,22,28H,3-4,20-21,23-24H2,1-2H3.
What are the key properties of 2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine?
2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine has a molecular weight of 469.63 g/mol, XLogP of 6.02, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-diphenylpyrazol-1-yl)-3-phenoxypropan-2-yl]oxy-N,N-diethylethanamine is sourced from PubChem (CID 14762115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).