(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C21H20F3N3O4 — CID 40581382

IUPAC(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2N=C(C(F)(F)F)C[C@]2(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20F3N3O4/c1-19(2,3)14-6-4-13(5-7-14)18(28)26-20(29,12-17(25-26)21(22,23)24)15-8-10-16(11-9-15)27(30)31/h4-11,29H,12H2,1-3H3/t20-/m0/s1
InChIKeyMYQOODGBTUGQKK-FQEVSTJZSA-N
MW435.40 g/mol
LogP4.50
Rot. Bonds3

About (4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 40581382) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID40581382
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2N=C(C(F)(F)F)C[C@]2(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20F3N3O4/c1-19(2,3)14-6-4-13(5-7-14)18(28)26-20(29,12-17(25-26)21(22,23)24)15-8-10-16(11-9-15)27(30)31/h4-11,29H,12H2,1-3H3/t20-/m0/s1
InChIKeyMYQOODGBTUGQKK-FQEVSTJZSA-N
XLogP4.50
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.50
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

[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 1142415
[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
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
[(5R)-5-hydroxy-5-(3-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methylphenyl)methanone
CID 1042037
[(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
(4-aminophenyl)-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1041170
[(5S)-3-ethyl-5-hydroxy-5-pyridin-4-yl-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 797453
(4-aminophenyl)-[(5R)-5-hydroxy-5-pyridin-4-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1083583

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 40581382) is (4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2N=C(C(F)(F)F)C[C@]2(O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is MYQOODGBTUGQKK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-19(2,3)14-6-4-13(5-7-14)18(28)26-20(29,12-17(25-26)21(22,23)24)15-8-10-16(11-9-15)27(30)31/h4-11,29H,12H2,1-3H3/t20-/m0/s1.
What are the key properties of (4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 435.40 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[(5S)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 40581382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).