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

C19H17F3N2O4 — CID 3147101

IUPAC[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2N=C(c3cccc(OC)c3)CC2(O)C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O4/c1-27-14-7-3-5-12(9-14)16-11-18(26,19(20,21)22)24(23-16)17(25)13-6-4-8-15(10-13)28-2/h3-10,26H,11H2,1-2H3
InChIKeyNKRDQTJLILLQRY-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.20
Rot. Bonds4

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

[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 3147101) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is [5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
PubChem CID3147101
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2N=C(c3cccc(OC)c3)CC2(O)C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O4/c1-27-14-7-3-5-12(9-14)16-11-18(26,19(20,21)22)24(23-16)17(25)13-6-4-8-15(10-13)28-2/h3-10,26H,11H2,1-2H3
InChIKeyNKRDQTJLILLQRY-UHFFFAOYSA-N
XLogP3.20
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 1159498
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 3878967
[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3147098
[4-(dimethylamino)phenyl]-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1159586
(2-fluorophenyl)-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 26779168
[(5R)-5-hydroxy-3-pyridin-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 7407967
[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 39347847
[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 40560798
1-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1159614
[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3129119
[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 7182298
1-[(5R)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 1322147

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone (CID 3147101) is [5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2N=C(c3cccc(OC)c3)CC2(O)C(F)(F)F)c1.
What is the InChIKey of [5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is NKRDQTJLILLQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-27-14-7-3-5-12(9-14)16-11-18(26,19(20,21)22)24(23-16)17(25)13-6-4-8-15(10-13)28-2/h3-10,26H,11H2,1-2H3.
What are the key properties of [5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 394.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 3147101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).