azepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten

C24H26Cl2N3OW- — CID 59829029

IUPACazepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten
SMILESCCC1C(C(=O)N2CCCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1cc[c-]cc1.[W]
InChIInChI=1S/C24H26Cl2N3O.W/c1-2-19-22(24(30)28-14-8-3-4-9-15-28)27-29(21-13-12-18(25)16-20(21)26)23(19)17-10-6-5-7-11-17;/h6-7,10-13,16,19,23H,2-4,8-9,14-15H2,1H3;/q-1;
InChIKeyOXAPEVQVULEEJB-UHFFFAOYSA-N
MW627.24 g/mol
LogP6.14
Rot. Bonds4

About azepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten

azepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten (PubChem CID 59829029) has the molecular formula C24H26Cl2N3OW- and a molecular weight of 627.24 g/mol. Its IUPAC name is azepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten.

Molecular Properties

Compound Nameazepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten
PubChem CID59829029
Molecular FormulaC24H26Cl2N3OW-
Molecular Weight627.24 g/mol
Exact Mass626.10
IUPAC Nameazepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten
SMILESCCC1C(C(=O)N2CCCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1cc[c-]cc1.[W]
InChIInChI=1S/C24H26Cl2N3O.W/c1-2-19-22(24(30)28-14-8-3-4-9-15-28)27-29(21-13-12-18(25)16-20(21)26)23(19)17-10-6-5-7-11-17;/h6-7,10-13,16,19,23H,2-4,8-9,14-15H2,1H3;/q-1;
InChIKeyOXAPEVQVULEEJB-UHFFFAOYSA-N
XLogP6.14
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.24
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten?
The IUPAC name of azepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten (CID 59829029) is azepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten.
What is the SMILES notation for azepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten?
The canonical SMILES for azepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten is CCC1C(C(=O)N2CCCCCC2)=NN(c2ccc(Cl)cc2Cl)C1c1cc[c-]cc1.[W].
What is the InChIKey of azepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten?
The InChIKey is OXAPEVQVULEEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N3O.W/c1-2-19-22(24(30)28-14-8-3-4-9-15-28)27-29(21-13-12-18(25)16-20(21)26)23(19)17-10-6-5-7-11-17;/h6-7,10-13,16,19,23H,2-4,8-9,14-15H2,1H3;/q-1;.
What are the key properties of azepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten?
azepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten has a molecular weight of 627.24 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(2,4-dichlorophenyl)-4-ethyl-3-phenyl-3,4-dihydropyrazol-5-yl]methanone;tungsten is sourced from PubChem (CID 59829029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).