2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol

C36H41N3O2 — CID 66689998

IUPAC2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
SMILESCc1nn(-c2ccccc2)c(C)c1CN(CCO)Cc1ccc2cc(OCCCCCc3ccccc3)ccc2c1
InChIInChI=1S/C36H41N3O2/c1-28-36(29(2)39(37-28)34-15-9-4-10-16-34)27-38(21-22-40)26-31-17-18-33-25-35(20-19-32(33)24-31)41-23-11-5-8-14-30-12-6-3-7-13-30/h3-4,6-7,9-10,12-13,15-20,24-25,40H,5,8,11,14,21-23,26-27H2,1-2H3
InChIKeyHCCFJYGHWZBNEL-UHFFFAOYSA-N
MW547.74 g/mol
LogP7.43
Rot. Bonds14

About 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol

2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol (PubChem CID 66689998) has the molecular formula C36H41N3O2 and a molecular weight of 547.74 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
PubChem CID66689998
Molecular FormulaC36H41N3O2
Molecular Weight547.74 g/mol
Exact Mass547.32
IUPAC Name2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol
SMILESCc1nn(-c2ccccc2)c(C)c1CN(CCO)Cc1ccc2cc(OCCCCCc3ccccc3)ccc2c1
InChIInChI=1S/C36H41N3O2/c1-28-36(29(2)39(37-28)34-15-9-4-10-16-34)27-38(21-22-40)26-31-17-18-33-25-35(20-19-32(33)24-31)41-23-11-5-8-14-30-12-6-3-7-13-30/h3-4,6-7,9-10,12-13,15-20,24-25,40H,5,8,11,14,21-23,26-27H2,1-2H3
InChIKeyHCCFJYGHWZBNEL-UHFFFAOYSA-N
XLogP7.43
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol?
The IUPAC name of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol (CID 66689998) is 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol is Cc1nn(-c2ccccc2)c(C)c1CN(CCO)Cc1ccc2cc(OCCCCCc3ccccc3)ccc2c1.
What is the InChIKey of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol?
The InChIKey is HCCFJYGHWZBNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O2/c1-28-36(29(2)39(37-28)34-15-9-4-10-16-34)27-38(21-22-40)26-31-17-18-33-25-35(20-19-32(33)24-31)41-23-11-5-8-14-30-12-6-3-7-13-30/h3-4,6-7,9-10,12-13,15-20,24-25,40H,5,8,11,14,21-23,26-27H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol?
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol has a molecular weight of 547.74 g/mol, XLogP of 7.43, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl]amino]ethanol is sourced from PubChem (CID 66689998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).