2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol

C19H16Cl3N5O — CID 164667057

IUPAC2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol
SMILESOC1(C(Cl)(Cl)Cl)CC(Cn2cc(-c3ccccc3)nn2)=NN1c1ccccc1
InChIInChI=1S/C19H16Cl3N5O/c20-19(21,22)18(28)11-15(24-27(18)16-9-5-2-6-10-16)12-26-13-17(23-25-26)14-7-3-1-4-8-14/h1-10,13,28H,11-12H2
InChIKeyXWVRZUXFLJHOLO-UHFFFAOYSA-N
MW436.73 g/mol
LogP4.27
Rot. Bonds4

About 2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol

2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol (PubChem CID 164667057) has the molecular formula C19H16Cl3N5O and a molecular weight of 436.73 g/mol. Its IUPAC name is 2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol.

Molecular Properties

Compound Name2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol
PubChem CID164667057
Molecular FormulaC19H16Cl3N5O
Molecular Weight436.73 g/mol
Exact Mass435.04
IUPAC Name2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol
SMILESOC1(C(Cl)(Cl)Cl)CC(Cn2cc(-c3ccccc3)nn2)=NN1c1ccccc1
InChIInChI=1S/C19H16Cl3N5O/c20-19(21,22)18(28)11-15(24-27(18)16-9-5-2-6-10-16)12-26-13-17(23-25-26)14-7-3-1-4-8-14/h1-10,13,28H,11-12H2
InChIKeyXWVRZUXFLJHOLO-UHFFFAOYSA-N
XLogP4.27
TPSA66.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.73
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol?
The IUPAC name of 2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol (CID 164667057) is 2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol.
What is the SMILES notation for 2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol?
The canonical SMILES for 2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol is OC1(C(Cl)(Cl)Cl)CC(Cn2cc(-c3ccccc3)nn2)=NN1c1ccccc1.
What is the InChIKey of 2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol?
The InChIKey is XWVRZUXFLJHOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N5O/c20-19(21,22)18(28)11-15(24-27(18)16-9-5-2-6-10-16)12-26-13-17(23-25-26)14-7-3-1-4-8-14/h1-10,13,28H,11-12H2.
What are the key properties of 2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol?
2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol has a molecular weight of 436.73 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[(4-phenyltriazol-1-yl)methyl]-3-(trichloromethyl)-4H-pyrazol-3-ol is sourced from PubChem (CID 164667057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).