[(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone

C18H14F3N3O4 — CID 1042037

IUPAC[(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2N=C(C(F)(F)F)C[C@@]2(O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H14F3N3O4/c1-11-4-2-5-12(8-11)16(25)23-17(26,10-15(22-23)18(19,20)21)13-6-3-7-14(9-13)24(27)28/h2-9,26H,10H2,1H3/t17-/m1/s1
InChIKeyRRKPYBHZMITUBD-QGZVFWFLSA-N
MW393.32 g/mol
LogP3.51
Rot. Bonds3

About [(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone

[(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone (PubChem CID 1042037) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is [(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
PubChem CID1042037
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name[(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2N=C(C(F)(F)F)C[C@@]2(O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H14F3N3O4/c1-11-4-2-5-12(8-11)16(25)23-17(26,10-15(22-23)18(19,20)21)13-6-3-7-14(9-13)24(27)28/h2-9,26H,10H2,1H3/t17-/m1/s1
InChIKeyRRKPYBHZMITUBD-QGZVFWFLSA-N
XLogP3.51
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113617
[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 571576
(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40581382
[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 1142415
(3-bromophenyl)-[(5R)-5-hydroxy-3-methyl-5-(4-nitrophenyl)-4H-pyrazol-1-yl]methanone
CID 40513548
[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-nitrophenyl)methanone
CID 2869187
[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1095423
[5-hydroxy-5-pyridin-3-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-nitrophenyl)methanone
CID 591280
[5-hydroxy-5-(3-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 3947386
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7378076
[(5R)-3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 713961
2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone
CID 1048005

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone (CID 1042037) is [(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2N=C(C(F)(F)F)C[C@@]2(O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of [(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
The InChIKey is RRKPYBHZMITUBD-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c1-11-4-2-5-12(8-11)16(25)23-17(26,10-15(22-23)18(19,20)21)13-6-3-7-14(9-13)24(27)28/h2-9,26H,10H2,1H3/t17-/m1/s1.
What are the key properties of [(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone?
[(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone has a molecular weight of 393.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 1042037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).