1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C26H21F3N4O2 — CID 4559355

IUPAC1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1O
InChIInChI=1S/C26H21F3N4O2/c1-16-12-24(26(27,28)29)31-32(16)15-25(35)33-22(20-8-4-5-9-23(20)34)14-21(30-33)19-11-10-17-6-2-3-7-18(17)13-19/h2-13,22,34H,14-15H2,1H3
InChIKeyYWRSCXIXVSUELH-UHFFFAOYSA-N
MW478.47 g/mol
LogP5.45
Rot. Bonds4

About 1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 4559355) has the molecular formula C26H21F3N4O2 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID4559355
Molecular FormulaC26H21F3N4O2
Molecular Weight478.47 g/mol
Exact Mass478.16
IUPAC Name1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1O
InChIInChI=1S/C26H21F3N4O2/c1-16-12-24(26(27,28)29)31-32(16)15-25(35)33-22(20-8-4-5-9-23(20)34)14-21(30-33)19-11-10-17-6-2-3-7-18(17)13-19/h2-13,22,34H,14-15H2,1H3
InChIKeyYWRSCXIXVSUELH-UHFFFAOYSA-N
XLogP5.45
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 4559355) is 1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccccc1O.
What is the InChIKey of 1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is YWRSCXIXVSUELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N4O2/c1-16-12-24(26(27,28)29)31-32(16)15-25(35)33-22(20-8-4-5-9-23(20)34)14-21(30-33)19-11-10-17-6-2-3-7-18(17)13-19/h2-13,22,34H,14-15H2,1H3.
What are the key properties of 1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 478.47 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 4559355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).