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

C15H17F3N2O3 — CID 5070158

IUPAC[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone
SMILESCCCOc1cccc(C(=O)N2N=C(C)CC2(O)C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O3/c1-3-7-23-12-6-4-5-11(8-12)13(21)20-14(22,15(16,17)18)9-10(2)19-20/h4-6,8,22H,3,7,9H2,1-2H3
InChIKeyMDTACKPUEBRCEB-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.95
Rot. Bonds4

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

[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone (PubChem CID 5070158) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone
PubChem CID5070158
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Name[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone
SMILESCCCOc1cccc(C(=O)N2N=C(C)CC2(O)C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O3/c1-3-7-23-12-6-4-5-11(8-12)13(21)20-14(22,15(16,17)18)9-10(2)19-20/h4-6,8,22H,3,7,9H2,1-2H3
InChIKeyMDTACKPUEBRCEB-UHFFFAOYSA-N
XLogP2.95
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 39388505
[(5S)-5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 1159498
[(5R)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 7409662
[(5R)-5-hydroxy-3-pyridin-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 7407967
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 1205463
2-(3,5-dimethylphenoxy)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 832113
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[6-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-3-pyridinyl]methanone
CID 139220130
(3,4-dimethoxyphenyl)-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3152029
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone?
The IUPAC name of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone (CID 5070158) is [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone.
What is the SMILES notation for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone?
The canonical SMILES for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone is CCCOc1cccc(C(=O)N2N=C(C)CC2(O)C(F)(F)F)c1.
What is the InChIKey of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone?
The InChIKey is MDTACKPUEBRCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-3-7-23-12-6-4-5-11(8-12)13(21)20-14(22,15(16,17)18)9-10(2)19-20/h4-6,8,22H,3,7,9H2,1-2H3.
What are the key properties of [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone?
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone has a molecular weight of 330.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-propoxyphenyl)methanone is sourced from PubChem (CID 5070158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).