[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone

C19H17F3N2O4 — CID 40621733

IUPAC[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone
SMILESCOc1ccccc1OCc1cccc(C(=O)N2N=CC[C@]2(O)C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O4/c1-27-15-7-2-3-8-16(15)28-12-13-5-4-6-14(11-13)17(25)24-18(26,9-10-23-24)19(20,21)22/h2-8,10-11,26H,9,12H2,1H3/t18-/m0/s1
InChIKeyUZHJVFWDWIKMBL-SFHVURJKSA-N
MW394.35 g/mol
LogP3.36
Rot. Bonds5

About [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone

[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone (PubChem CID 40621733) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone
PubChem CID40621733
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone
SMILESCOc1ccccc1OCc1cccc(C(=O)N2N=CC[C@]2(O)C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O4/c1-27-15-7-2-3-8-16(15)28-12-13-5-4-6-14(11-13)17(25)24-18(26,9-10-23-24)19(20,21)22/h2-8,10-11,26H,9,12H2,1H3/t18-/m0/s1
InChIKeyUZHJVFWDWIKMBL-SFHVURJKSA-N
XLogP3.36
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
CID 40646550
[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 17024236
3-[(2-methoxyphenoxy)methyl]benzoic acid
CID 890775
[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(3-methylphenoxy)methyl]furan-2-yl]methanone
CID 19585094
[3-[(2-methoxyphenoxy)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325253
[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 4135977
3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340742
3-[(2-methoxyphenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346822
(3,4-dimethoxyphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1079188
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267
[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 17023625
[4-[(2-chlorophenoxy)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 998496

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone?
The IUPAC name of [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone (CID 40621733) is [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone.
What is the SMILES notation for [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone?
The canonical SMILES for [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone is COc1ccccc1OCc1cccc(C(=O)N2N=CC[C@]2(O)C(F)(F)F)c1.
What is the InChIKey of [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone?
The InChIKey is UZHJVFWDWIKMBL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-27-15-7-2-3-8-16(15)28-12-13-5-4-6-14(11-13)17(25)24-18(26,9-10-23-24)19(20,21)22/h2-8,10-11,26H,9,12H2,1H3/t18-/m0/s1.
What are the key properties of [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone?
[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone has a molecular weight of 394.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 40621733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).