2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol

C29H33N3O3 — CID 41020572

IUPAC2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
SMILESCC(C)(C)c1cc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H33N3O3/c1-28(2,3)23-16-20(17-24(27(23)33)29(4,5)6)26-18-25(19-12-14-22(15-13-19)32(34)35)30-31(26)21-10-8-7-9-11-21/h7-17,26,33H,18H2,1-6H3/t26-/m1/s1
InChIKeyICTUKKGOZNVDJA-AREMUKBSSA-N
MW471.60 g/mol
LogP7.25
Rot. Bonds4

About 2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol

2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol (PubChem CID 41020572) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
PubChem CID41020572
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
SMILESCC(C)(C)c1cc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C29H33N3O3/c1-28(2,3)23-16-20(17-24(27(23)33)29(4,5)6)26-18-25(19-12-14-22(15-13-19)32(34)35)30-31(26)21-10-8-7-9-11-21/h7-17,26,33H,18H2,1-6H3/t26-/m1/s1
InChIKeyICTUKKGOZNVDJA-AREMUKBSSA-N
XLogP7.25
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 57.25
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

N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710
5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 67499287
(3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole
CID 92853095
4-[5-(4-hydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 166624752
5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole
CID 11547010
(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
5-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
CID 54589645
N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide
CID 41033095
4-[(3S)-5-(4-fluorophenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazol-3-yl]-1-methylpyrazole
CID 51428308
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol (CID 41020572) is 2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol is CC(C)(C)c1cc([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NN2c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol?
The InChIKey is ICTUKKGOZNVDJA-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-28(2,3)23-16-20(17-24(27(23)33)29(4,5)6)26-18-25(19-12-14-22(15-13-19)32(34)35)30-31(26)21-10-8-7-9-11-21/h7-17,26,33H,18H2,1-6H3/t26-/m1/s1.
What are the key properties of 2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol?
2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol has a molecular weight of 471.60 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol is sourced from PubChem (CID 41020572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).