[5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone

C18H27ClN2O7P2 — CID 54415311

IUPAC[5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone
SMILESCCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2cccc(Cl)c2)N=N1
InChIInChI=1S/C18H27ClN2O7P2/c1-5-25-29(23,26-6-2)18(30(24,27-7-3)28-8-4)13-16(20-21-18)17(22)14-10-9-11-15(19)12-14/h9-12,16H,5-8,13H2,1-4H3
InChIKeyVWZJMZYYFNCGSK-UHFFFAOYSA-N
MW480.82 g/mol
LogP5.93
Rot. Bonds12

About [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone

[5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone (PubChem CID 54415311) has the molecular formula C18H27ClN2O7P2 and a molecular weight of 480.82 g/mol. Its IUPAC name is [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone
PubChem CID54415311
Molecular FormulaC18H27ClN2O7P2
Molecular Weight480.82 g/mol
Exact Mass480.10
IUPAC Name[5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone
SMILESCCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2cccc(Cl)c2)N=N1
InChIInChI=1S/C18H27ClN2O7P2/c1-5-25-29(23,26-6-2)18(30(24,27-7-3)28-8-4)13-16(20-21-18)17(22)14-10-9-11-15(19)12-14/h9-12,16H,5-8,13H2,1-4H3
InChIKeyVWZJMZYYFNCGSK-UHFFFAOYSA-N
XLogP5.93
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.82
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone (CID 54415311) is [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone is CCOP(=O)(OCC)C1(P(=O)(OCC)OCC)CC(C(=O)c2cccc(Cl)c2)N=N1.
What is the InChIKey of [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone?
The InChIKey is VWZJMZYYFNCGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O7P2/c1-5-25-29(23,26-6-2)18(30(24,27-7-3)28-8-4)13-16(20-21-18)17(22)14-10-9-11-15(19)12-14/h9-12,16H,5-8,13H2,1-4H3.
What are the key properties of [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone?
[5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone has a molecular weight of 480.82 g/mol, XLogP of 5.93, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-bis(diethoxyphosphoryl)-3,4-dihydropyrazol-3-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 54415311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).