2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol

C25H16Cl2N4O5 — CID 136816964

IUPAC2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccc4ccccc4c3O)C[C@@H]2c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H16Cl2N4O5/c26-15-6-9-18(20(27)11-15)23-13-21(19-8-5-14-3-1-2-4-17(14)25(19)32)28-29(23)22-10-7-16(30(33)34)12-24(22)31(35)36/h1-12,23,32H,13H2/t23-/m1/s1
InChIKeyXIPFDLFRGVWTDZ-HSZRJFAPSA-N
MW523.33 g/mol
LogP7.02
Rot. Bonds5

About 2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol

2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol (PubChem CID 136816964) has the molecular formula C25H16Cl2N4O5 and a molecular weight of 523.33 g/mol. Its IUPAC name is 2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol.

Molecular Properties

Compound Name2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol
PubChem CID136816964
Molecular FormulaC25H16Cl2N4O5
Molecular Weight523.33 g/mol
Exact Mass522.05
IUPAC Name2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccc4ccccc4c3O)C[C@@H]2c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H16Cl2N4O5/c26-15-6-9-18(20(27)11-15)23-13-21(19-8-5-14-3-1-2-4-17(14)25(19)32)28-29(23)22-10-7-16(30(33)34)12-24(22)31(35)36/h1-12,23,32H,13H2/t23-/m1/s1
InChIKeyXIPFDLFRGVWTDZ-HSZRJFAPSA-N
XLogP7.02
TPSA122.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.33
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol?
The IUPAC name of 2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol (CID 136816964) is 2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol.
What is the SMILES notation for 2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol?
The canonical SMILES for 2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol is O=[N+]([O-])c1ccc(N2N=C(c3ccc4ccccc4c3O)C[C@@H]2c2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol?
The InChIKey is XIPFDLFRGVWTDZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H16Cl2N4O5/c26-15-6-9-18(20(27)11-15)23-13-21(19-8-5-14-3-1-2-4-17(14)25(19)32)28-29(23)22-10-7-16(30(33)34)12-24(22)31(35)36/h1-12,23,32H,13H2/t23-/m1/s1.
What are the key properties of 2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol?
2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol has a molecular weight of 523.33 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(2,4-dichlorophenyl)-2-(2,4-dinitrophenyl)-3,4-dihydropyrazol-5-yl]naphthalen-1-ol is sourced from PubChem (CID 136816964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).