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

C23H30N5O8PS — CID 166632253

IUPACN-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)nn3)cc(OC(C)C)c2)n1)OCC
InChIInChI=1S/C23H30N5O8PS/c1-6-33-37(30,34-7-2)15-28-11-10-20(27-28)24-23(29)17-12-18(35-16(3)4)14-19(13-17)36-21-8-9-22(26-25-21)38(5,31)32/h8-14,16H,6-7,15H2,1-5H3,(H,24,27,29)
InChIKeyRQDJEVWUDVGMBQ-UHFFFAOYSA-N
MW567.56 g/mol
LogP4.13
Rot. Bonds13

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

N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide (PubChem CID 166632253) has the molecular formula C23H30N5O8PS and a molecular weight of 567.56 g/mol. Its IUPAC name is N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide
PubChem CID166632253
Molecular FormulaC23H30N5O8PS
Molecular Weight567.56 g/mol
Exact Mass567.16
IUPAC NameN-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)nn3)cc(OC(C)C)c2)n1)OCC
InChIInChI=1S/C23H30N5O8PS/c1-6-33-37(30,34-7-2)15-28-11-10-20(27-28)24-23(29)17-12-18(35-16(3)4)14-19(13-17)36-21-8-9-22(26-25-21)38(5,31)32/h8-14,16H,6-7,15H2,1-5H3,(H,24,27,29)
InChIKeyRQDJEVWUDVGMBQ-UHFFFAOYSA-N
XLogP4.13
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide?
The IUPAC name of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide (CID 166632253) is N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide.
What is the SMILES notation for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide?
The canonical SMILES for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide is CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)nn3)cc(OC(C)C)c2)n1)OCC.
What is the InChIKey of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide?
The InChIKey is RQDJEVWUDVGMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N5O8PS/c1-6-33-37(30,34-7-2)15-28-11-10-20(27-28)24-23(29)17-12-18(35-16(3)4)14-19(13-17)36-21-8-9-22(26-25-21)38(5,31)32/h8-14,16H,6-7,15H2,1-5H3,(H,24,27,29).
What are the key properties of N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide?
N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide has a molecular weight of 567.56 g/mol, XLogP of 4.13, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-(6-methylsulfonylpyridazin-3-yl)oxy-5-propan-2-yloxybenzamide is sourced from PubChem (CID 166632253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).