5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide

C24H31N6O7P — CID 166629328

IUPAC5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)NC)cn3)cc(OC(C)C)c2)n1)OCC
InChIInChI=1S/C24H31N6O7P/c1-6-34-38(33,35-7-2)15-30-9-8-21(29-30)28-23(31)17-10-18(36-16(3)4)12-19(11-17)37-22-14-26-20(13-27-22)24(32)25-5/h8-14,16H,6-7,15H2,1-5H3,(H,25,32)(H,28,29,31)
InChIKeyYAIFBYWHWYIIPX-UHFFFAOYSA-N
MW546.52 g/mol
LogP4.09
Rot. Bonds13

About 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide

5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide (PubChem CID 166629328) has the molecular formula C24H31N6O7P and a molecular weight of 546.52 g/mol. Its IUPAC name is 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide
PubChem CID166629328
Molecular FormulaC24H31N6O7P
Molecular Weight546.52 g/mol
Exact Mass546.20
IUPAC Name5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)NC)cn3)cc(OC(C)C)c2)n1)OCC
InChIInChI=1S/C24H31N6O7P/c1-6-34-38(33,35-7-2)15-30-9-8-21(29-30)28-23(31)17-10-18(36-16(3)4)12-19(11-17)37-22-14-26-20(13-27-22)24(32)25-5/h8-14,16H,6-7,15H2,1-5H3,(H,25,32)(H,28,29,31)
InChIKeyYAIFBYWHWYIIPX-UHFFFAOYSA-N
XLogP4.09
TPSA155.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide (CID 166629328) is 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide is CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)NC)cn3)cc(OC(C)C)c2)n1)OCC.
What is the InChIKey of 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide?
The InChIKey is YAIFBYWHWYIIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N6O7P/c1-6-34-38(33,35-7-2)15-30-9-8-21(29-30)28-23(31)17-10-18(36-16(3)4)12-19(11-17)37-22-14-26-20(13-27-22)24(32)25-5/h8-14,16H,6-7,15H2,1-5H3,(H,25,32)(H,28,29,31).
What are the key properties of 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide?
5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide has a molecular weight of 546.52 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 166629328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).