2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol

C23H21N5O — CID 139217779

IUPAC2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(C2=NNC(c3ccc(-n4nnc5ccccc54)cc3)C2)c1
InChIInChI=1S/C23H21N5O/c1-14-11-15(2)23(29)18(12-14)21-13-20(24-25-21)16-7-9-17(10-8-16)28-22-6-4-3-5-19(22)26-27-28/h3-12,20,24,29H,13H2,1-2H3
InChIKeyCTFPIBOINQLDFW-UHFFFAOYSA-N
MW383.46 g/mol
LogP4.18
Rot. Bonds3

About 2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol

2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol (PubChem CID 139217779) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol
PubChem CID139217779
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(C2=NNC(c3ccc(-n4nnc5ccccc54)cc3)C2)c1
InChIInChI=1S/C23H21N5O/c1-14-11-15(2)23(29)18(12-14)21-13-20(24-25-21)16-7-9-17(10-8-16)28-22-6-4-3-5-19(22)26-27-28/h3-12,20,24,29H,13H2,1-2H3
InChIKeyCTFPIBOINQLDFW-UHFFFAOYSA-N
XLogP4.18
TPSA75.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol?
The IUPAC name of 2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol (CID 139217779) is 2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol?
The canonical SMILES for 2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(C2=NNC(c3ccc(-n4nnc5ccccc54)cc3)C2)c1.
What is the InChIKey of 2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol?
The InChIKey is CTFPIBOINQLDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-14-11-15(2)23(29)18(12-14)21-13-20(24-25-21)16-7-9-17(10-8-16)28-22-6-4-3-5-19(22)26-27-28/h3-12,20,24,29H,13H2,1-2H3.
What are the key properties of 2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol?
2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol has a molecular weight of 383.46 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(benzotriazol-1-yl)phenyl]-4,5-dihydro-1H-pyrazol-3-yl]-4,6-dimethylphenol is sourced from PubChem (CID 139217779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).