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

C20H19F3N2O4 — CID 998536

IUPAC[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone
SMILESCOc1ccc(OCc2ccc(C(=O)N3N=C(C)C[C@@]3(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H19F3N2O4/c1-13-11-19(27,20(21,22)23)25(24-13)18(26)15-5-3-14(4-6-15)12-29-17-9-7-16(28-2)8-10-17/h3-10,27H,11-12H2,1-2H3/t19-/m1/s1
InChIKeyGBXUTHDPRUJKFH-LJQANCHMSA-N
MW408.38 g/mol
LogP3.75
Rot. Bonds5

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

[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone (PubChem CID 998536) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is [(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone
PubChem CID998536
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone
SMILESCOc1ccc(OCc2ccc(C(=O)N3N=C(C)C[C@@]3(O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H19F3N2O4/c1-13-11-19(27,20(21,22)23)25(24-13)18(26)15-5-3-14(4-6-15)12-29-17-9-7-16(28-2)8-10-17/h3-10,27H,11-12H2,1-2H3/t19-/m1/s1
InChIKeyGBXUTHDPRUJKFH-LJQANCHMSA-N
XLogP3.75
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-ethoxyphenyl)-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 27510645
[4-[(2-chlorophenoxy)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 998496
[(5S)-3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 829909
[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 2869410
[5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 3838990
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(4-iodophenoxy)methyl]furan-2-yl]methanone
CID 4769683
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-iodophenyl)methanone
CID 615660
[(5R)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 26477096
[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 3878967
5-hydroxy-N-[(E)-(4-methoxyphenyl)methylideneamino]-3-methyl-5-(trifluoromethyl)-4H-pyrazole-1-carboxamide
CID 57384736
[(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone
CID 2237753
[4-(dimethylamino)phenyl]-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3147080

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone?
The IUPAC name of [(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone (CID 998536) is [(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone.
What is the SMILES notation for [(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone?
The canonical SMILES for [(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone is COc1ccc(OCc2ccc(C(=O)N3N=C(C)C[C@@]3(O)C(F)(F)F)cc2)cc1.
What is the InChIKey of [(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone?
The InChIKey is GBXUTHDPRUJKFH-LJQANCHMSA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-13-11-19(27,20(21,22)23)25(24-13)18(26)15-5-3-14(4-6-15)12-29-17-9-7-16(28-2)8-10-17/h3-10,27H,11-12H2,1-2H3/t19-/m1/s1.
What are the key properties of [(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone?
[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone has a molecular weight of 408.38 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 998536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).