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

C18H14F3N3O5 — CID 17024236

IUPAC[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
SMILESO=C(c1cccc(COc2ccc([N+](=O)[O-])cc2)c1)N1N=CCC1(O)C(F)(F)F
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)17(26)8-9-22-23(17)16(25)13-3-1-2-12(10-13)11-29-15-6-4-14(5-7-15)24(27)28/h1-7,9-10,26H,8,11H2
InChIKeyMZGGONGSBZQBMF-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.26
Rot. Bonds5

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

[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone (PubChem CID 17024236) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is [5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone.

Molecular Properties

Compound Name[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
PubChem CID17024236
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC Name[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
SMILESO=C(c1cccc(COc2ccc([N+](=O)[O-])cc2)c1)N1N=CCC1(O)C(F)(F)F
InChIInChI=1S/C18H14F3N3O5/c19-18(20,21)17(26)8-9-22-23(17)16(25)13-3-1-2-12(10-13)11-29-15-6-4-14(5-7-15)24(27)28/h1-7,9-10,26H,8,11H2
InChIKeyMZGGONGSBZQBMF-UHFFFAOYSA-N
XLogP3.26
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazole-1-carbonyl]phenyl]methoxy]benzonitrile
CID 40646550
[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(2-methoxyphenoxy)methyl]phenyl]methanone
CID 40621733
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
[5-[(4-chlorophenoxy)methyl]furan-2-yl]-[(5S)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40646629
[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-[(3-methylphenoxy)methyl]furan-2-yl]methanone
CID 19585094
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19325302
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone
CID 19323206
4-[[3-[5-hydroxy-3-methylidene-5-(trifluoromethyl)pyrazolidine-1-carbonyl]phenyl]methoxy]benzonitrile
CID 4748323
[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 17023625
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-4-ylmethanone
CID 4135977
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19294249

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone?
The IUPAC name of [5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone (CID 17024236) is [5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone.
What is the SMILES notation for [5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone?
The canonical SMILES for [5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone is O=C(c1cccc(COc2ccc([N+](=O)[O-])cc2)c1)N1N=CCC1(O)C(F)(F)F.
What is the InChIKey of [5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone?
The InChIKey is MZGGONGSBZQBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O5/c19-18(20,21)17(26)8-9-22-23(17)16(25)13-3-1-2-12(10-13)11-29-15-6-4-14(5-7-15)24(27)28/h1-7,9-10,26H,8,11H2.
What are the key properties of [5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone?
[5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone has a molecular weight of 409.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[3-[(4-nitrophenoxy)methyl]phenyl]methanone is sourced from PubChem (CID 17024236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).