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

C28H27N3O4 — CID 138753565

IUPAC[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-phenylmethanone
SMILESCC(C)c1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nn2C(=O)c2ccccc2)c(O)c(C(C)C)c1
InChIInChI=1S/C28H27N3O4/c1-17(2)21-14-23(18(3)4)27(32)24(15-21)26-16-25(19-10-12-22(13-11-19)31(34)35)29-30(26)28(33)20-8-6-5-7-9-20/h5-18,32H,1-4H3
InChIKeyHLDFFBRGNPIWQQ-UHFFFAOYSA-N
MW469.54 g/mol
LogP6.77
Rot. Bonds6

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

[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-phenylmethanone (PubChem CID 138753565) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-phenylmethanone
PubChem CID138753565
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-phenylmethanone
SMILESCC(C)c1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nn2C(=O)c2ccccc2)c(O)c(C(C)C)c1
InChIInChI=1S/C28H27N3O4/c1-17(2)21-14-23(18(3)4)27(32)24(15-21)26-16-25(19-10-12-22(13-11-19)31(34)35)29-30(26)28(33)20-8-6-5-7-9-20/h5-18,32H,1-4H3
InChIKeyHLDFFBRGNPIWQQ-UHFFFAOYSA-N
XLogP6.77
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 56.77
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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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]-phenylmethanone?
The IUPAC name of [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-phenylmethanone (CID 138753565) is [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-phenylmethanone.
What is the SMILES notation for [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-phenylmethanone?
The canonical SMILES for [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-phenylmethanone is CC(C)c1cc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nn2C(=O)c2ccccc2)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]-phenylmethanone?
The InChIKey is HLDFFBRGNPIWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-17(2)21-14-23(18(3)4)27(32)24(15-21)26-16-25(19-10-12-22(13-11-19)31(34)35)29-30(26)28(33)20-8-6-5-7-9-20/h5-18,32H,1-4H3.
What are the key properties of [5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-phenylmethanone?
[5-[2-hydroxy-3,5-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)pyrazol-1-yl]-phenylmethanone has a molecular weight of 469.54 g/mol, XLogP of 6.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]-phenylmethanone is sourced from PubChem (CID 138753565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).