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

C18H14ClF3N2O3 — CID 3147098

IUPAC[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2N=C(c3ccc(Cl)cc3)CC2(O)C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N2O3/c1-27-14-4-2-3-12(9-14)16(25)24-17(26,18(20,21)22)10-15(23-24)11-5-7-13(19)8-6-11/h2-9,26H,10H2,1H3
InChIKeyKFKKMUHZUSKGMK-UHFFFAOYSA-N
MW398.77 g/mol
LogP3.85
Rot. Bonds3

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

[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 3147098) has the molecular formula C18H14ClF3N2O3 and a molecular weight of 398.77 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
PubChem CID3147098
Molecular FormulaC18H14ClF3N2O3
Molecular Weight398.77 g/mol
Exact Mass398.06
IUPAC Name[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2N=C(c3ccc(Cl)cc3)CC2(O)C(F)(F)F)c1
InChIInChI=1S/C18H14ClF3N2O3/c1-27-14-4-2-3-12(9-14)16(25)24-17(26,18(20,21)22)10-15(23-24)11-5-7-13(19)8-6-11/h2-9,26H,10H2,1H3
InChIKeyKFKKMUHZUSKGMK-UHFFFAOYSA-N
XLogP3.85
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-(3-methoxyphenyl)methanone
CID 3147101
[(5R)-5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 40560798
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 7302769
[(5R)-5-hydroxy-3-pyridin-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 7407967
[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]-(4-methylphenyl)methanone
CID 2916640
(2-fluorophenyl)-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 26779168
[4-(dimethylamino)phenyl]-[(5S)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1159586
[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 7182298
[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 3129119
[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 1368080

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone (CID 3147098) is [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2N=C(c3ccc(Cl)cc3)CC2(O)C(F)(F)F)c1.
What is the InChIKey of [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is KFKKMUHZUSKGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3/c1-27-14-4-2-3-12(9-14)16(25)24-17(26,18(20,21)22)10-15(23-24)11-5-7-13(19)8-6-11/h2-9,26H,10H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone?
[3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 398.77 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 3147098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).