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

C18H14F3N3O5 — CID 1142415

IUPAC[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2N=C(C(F)(F)F)C[C@@]2(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H14F3N3O5/c1-29-14-8-2-11(3-9-14)16(25)23-17(26,10-15(22-23)18(19,20)21)12-4-6-13(7-5-12)24(27)28/h2-9,26H,10H2,1H3/t17-/m1/s1
InChIKeyFTOSQTZFSXYRBO-QGZVFWFLSA-N
MW409.32 g/mol
LogP3.21
Rot. Bonds4

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

[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 1142415) has the molecular formula C18H14F3N3O5 and a molecular weight of 409.32 g/mol. Its IUPAC name is [(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
PubChem CID1142415
Molecular FormulaC18H14F3N3O5
Molecular Weight409.32 g/mol
Exact Mass409.09
IUPAC Name[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2N=C(C(F)(F)F)C[C@@]2(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H14F3N3O5/c1-29-14-8-2-11(3-9-14)16(25)23-17(26,10-15(22-23)18(19,20)21)12-4-6-13(7-5-12)24(27)28/h2-9,26H,10H2,1H3/t17-/m1/s1
InChIKeyFTOSQTZFSXYRBO-QGZVFWFLSA-N
XLogP3.21
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.21
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-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40581382
[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-3-ylmethanone
CID 571576
(3-bromophenyl)-[5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113617
[5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 3838990
1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 1050391
[(5R)-3-ethyl-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 713961
[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 2885036
[5-hydroxy-5-(4-methoxyphenyl)-3-methyl-4H-pyrazol-1-yl]-phenylmethanone
CID 11836338
[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1095423
2-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-1-phenylethanone
CID 1048005
1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 7374968
[(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 797453

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone (CID 1142415) is [(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2N=C(C(F)(F)F)C[C@@]2(O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is FTOSQTZFSXYRBO-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H14F3N3O5/c1-29-14-8-2-11(3-9-14)16(25)23-17(26,10-15(22-23)18(19,20)21)12-4-6-13(7-5-12)24(27)28/h2-9,26H,10H2,1H3/t17-/m1/s1.
What are the key properties of [(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone?
[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 409.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 1142415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).