[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone

C28H27N3O5 — CID 138753572

IUPAC[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone
SMILESCC(C)c1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nn2C(=O)c2ccc(O)cc2)c(O)c(C(C)C)c1
InChIInChI=1S/C28H27N3O5/c1-16(2)20-13-23(17(3)4)27(33)24(14-20)26-15-25(18-5-9-21(10-6-18)31(35)36)29-30(26)28(34)19-7-11-22(32)12-8-19/h5-17,32-33H,1-4H3
InChIKeyBYEYQZKUIKYOEN-UHFFFAOYSA-N
MW485.54 g/mol
LogP6.47
Rot. Bonds6

About [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone

[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone (PubChem CID 138753572) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone
PubChem CID138753572
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone
SMILESCC(C)c1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nn2C(=O)c2ccc(O)cc2)c(O)c(C(C)C)c1
InChIInChI=1S/C28H27N3O5/c1-16(2)20-13-23(17(3)4)27(33)24(14-20)26-15-25(18-5-9-21(10-6-18)31(35)36)29-30(26)28(34)19-7-11-22(32)12-8-19/h5-17,32-33H,1-4H3
InChIKeyBYEYQZKUIKYOEN-UHFFFAOYSA-N
XLogP6.47
TPSA118.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone (CID 138753572) is [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone is CC(C)c1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nn2C(=O)c2ccc(O)cc2)c(O)c(C(C)C)c1.
What is the InChIKey of [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is BYEYQZKUIKYOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-16(2)20-13-23(17(3)4)27(33)24(14-20)26-15-25(18-5-9-21(10-6-18)31(35)36)29-30(26)28(34)19-7-11-22(32)12-8-19/h5-17,32-33H,1-4H3.
What are the key properties of [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone?
[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 485.54 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 138753572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).