N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide

C24H31N4O8PS — CID 166634182

IUPACN-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)nc3)cc(OC(C)C)c2)n1)OCC
InChIInChI=1S/C24H31N4O8PS/c1-6-33-37(30,34-7-2)16-28-11-10-22(27-28)26-24(29)18-12-20(35-17(3)4)14-21(13-18)36-19-8-9-23(25-15-19)38(5,31)32/h8-15,17H,6-7,16H2,1-5H3,(H,26,27,29)
InChIKeyWKJQPIXPCLPWGD-UHFFFAOYSA-N
MW566.57 g/mol
LogP4.74
Rot. Bonds13

About N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide

N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide (PubChem CID 166634182) has the molecular formula C24H31N4O8PS and a molecular weight of 566.57 g/mol. Its IUPAC name is N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide
PubChem CID166634182
Molecular FormulaC24H31N4O8PS
Molecular Weight566.57 g/mol
Exact Mass566.16
IUPAC NameN-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)nc3)cc(OC(C)C)c2)n1)OCC
InChIInChI=1S/C24H31N4O8PS/c1-6-33-37(30,34-7-2)16-28-11-10-22(27-28)26-24(29)18-12-20(35-17(3)4)14-21(13-18)36-19-8-9-23(25-15-19)38(5,31)32/h8-15,17H,6-7,16H2,1-5H3,(H,26,27,29)
InChIKeyWKJQPIXPCLPWGD-UHFFFAOYSA-N
XLogP4.74
TPSA147.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide 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 N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide?
The IUPAC name of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide (CID 166634182) is N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide.
What is the SMILES notation for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide?
The canonical SMILES for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide is CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)nc3)cc(OC(C)C)c2)n1)OCC.
What is the InChIKey of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide?
The InChIKey is WKJQPIXPCLPWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N4O8PS/c1-6-33-37(30,34-7-2)16-28-11-10-22(27-28)26-24(29)18-12-20(35-17(3)4)14-21(13-18)36-19-8-9-23(25-15-19)38(5,31)32/h8-15,17H,6-7,16H2,1-5H3,(H,26,27,29).
What are the key properties of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide?
N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide has a molecular weight of 566.57 g/mol, XLogP of 4.74, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(6-methylsulfonyl-3-pyridinyl)oxy]-5-propan-2-yloxybenzamide is sourced from PubChem (CID 166634182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).