[(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone

C22H23F3N2O3 — CID 2237753

IUPAC[(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone
SMILESCC(C)=C1C[C@](O)(C(F)(F)F)N(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)N1
InChIInChI=1S/C22H23F3N2O3/c1-14(2)19-12-21(29,22(23,24)25)27(26-19)20(28)17-8-10-18(11-9-17)30-13-16-6-4-15(3)5-7-16/h4-11,26,29H,12-13H2,1-3H3/t21-/m0/s1
InChIKeyMQMRDEKEGSNPBB-NRFANRHFSA-N
MW420.43 g/mol
LogP4.47
Rot. Bonds4

About [(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone

[(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone (PubChem CID 2237753) has the molecular formula C22H23F3N2O3 and a molecular weight of 420.43 g/mol. Its IUPAC name is [(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone
PubChem CID2237753
Molecular FormulaC22H23F3N2O3
Molecular Weight420.43 g/mol
Exact Mass420.17
IUPAC Name[(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone
SMILESCC(C)=C1C[C@](O)(C(F)(F)F)N(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)N1
InChIInChI=1S/C22H23F3N2O3/c1-14(2)19-12-21(29,22(23,24)25)27(26-19)20(28)17-8-10-18(11-9-17)30-13-16-6-4-15(3)5-7-16/h4-11,26,29H,12-13H2,1-3H3/t21-/m0/s1
InChIKeyMQMRDEKEGSNPBB-NRFANRHFSA-N
XLogP4.47
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[4-[(4-methoxyphenoxy)methyl]phenyl]methanone
CID 998536
[4-(4-methoxybenzoyl)piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]phenyl]methanone
CID 87055955
2-hydroxy-1-[4-[(4-methylphenyl)methoxy]phenyl]ethanone
CID 170162201
4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile
CID 4748323
(4-ethoxyphenyl)-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 27510645
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480
N,N-dimethyl-4-[(4-methylphenoxy)methyl]benzamide
CID 86978503
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-(4-phenylphenyl)methanone
CID 4743410
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273
[4-[(2-chlorophenoxy)methyl]phenyl]-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 998496
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone?
The IUPAC name of [(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone (CID 2237753) is [(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone.
What is the SMILES notation for [(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone?
The canonical SMILES for [(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone is CC(C)=C1C[C@](O)(C(F)(F)F)N(C(=O)c2ccc(OCc3ccc(C)cc3)cc2)N1.
What is the InChIKey of [(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone?
The InChIKey is MQMRDEKEGSNPBB-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23F3N2O3/c1-14(2)19-12-21(29,22(23,24)25)27(26-19)20(28)17-8-10-18(11-9-17)30-13-16-6-4-15(3)5-7-16/h4-11,26,29H,12-13H2,1-3H3/t21-/m0/s1.
What are the key properties of [(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone?
[(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone has a molecular weight of 420.43 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-hydroxy-3-propan-2-ylidene-5-(trifluoromethyl)pyrazolidin-1-yl]-[4-[(4-methylphenyl)methoxy]phenyl]methanone is sourced from PubChem (CID 2237753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).