1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone

C19H17F3N2O3 — CID 46741889

IUPAC1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCOc1ccc(C2=NN(C(=O)Cc3ccccc3)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H17F3N2O3/c1-27-15-9-7-14(8-10-15)16-12-18(26,19(20,21)22)24(23-16)17(25)11-13-5-3-2-4-6-13/h2-10,26H,11-12H2,1H3
InChIKeyPTDNQJGIOHWMRF-UHFFFAOYSA-N
MW378.35 g/mol
LogP3.13
Rot. Bonds4

About 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone

1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (PubChem CID 46741889) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
PubChem CID46741889
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
SMILESCOc1ccc(C2=NN(C(=O)Cc3ccccc3)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C19H17F3N2O3/c1-27-15-9-7-14(8-10-15)16-12-18(26,19(20,21)22)24(23-16)17(25)11-13-5-3-2-4-6-13/h2-10,26H,11-12H2,1H3
InChIKeyPTDNQJGIOHWMRF-UHFFFAOYSA-N
XLogP3.13
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone (CID 46741889) is 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is COc1ccc(C2=NN(C(=O)Cc3ccccc3)C(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
The InChIKey is PTDNQJGIOHWMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-27-15-9-7-14(8-10-15)16-12-18(26,19(20,21)22)24(23-16)17(25)11-13-5-3-2-4-6-13/h2-10,26H,11-12H2,1H3.
What are the key properties of 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone?
1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone has a molecular weight of 378.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 46741889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).