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

C23H29N6O7P — CID 166628084

IUPAC5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]pyrazine-2-carboxamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(N)=O)cn3)cc(OC(C)C)c2)n1)OCC
InChIInChI=1S/C23H29N6O7P/c1-5-33-37(32,34-6-2)14-29-8-7-20(28-29)27-23(31)16-9-17(35-15(3)4)11-18(10-16)36-21-13-25-19(12-26-21)22(24)30/h7-13,15H,5-6,14H2,1-4H3,(H2,24,30)(H,27,28,31)
InChIKeyVERWMGZFDDCAOA-UHFFFAOYSA-N
MW532.49 g/mol
LogP3.83
Rot. Bonds13

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

5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]pyrazine-2-carboxamide (PubChem CID 166628084) has the molecular formula C23H29N6O7P and a molecular weight of 532.49 g/mol. Its IUPAC name is 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]pyrazine-2-carboxamide
PubChem CID166628084
Molecular FormulaC23H29N6O7P
Molecular Weight532.49 g/mol
Exact Mass532.18
IUPAC Name5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]pyrazine-2-carboxamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(N)=O)cn3)cc(OC(C)C)c2)n1)OCC
InChIInChI=1S/C23H29N6O7P/c1-5-33-37(32,34-6-2)14-29-8-7-20(28-29)27-23(31)16-9-17(35-15(3)4)11-18(10-16)36-21-13-25-19(12-26-21)22(24)30/h7-13,15H,5-6,14H2,1-4H3,(H2,24,30)(H,27,28,31)
InChIKeyVERWMGZFDDCAOA-UHFFFAOYSA-N
XLogP3.83
TPSA169.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.49
LogP ≤ 53.83
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]pyrazine-2-carboxamide?
The IUPAC name of 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]pyrazine-2-carboxamide (CID 166628084) is 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]pyrazine-2-carboxamide?
The canonical SMILES for 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]pyrazine-2-carboxamide is CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(N)=O)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]pyrazine-2-carboxamide?
The InChIKey is VERWMGZFDDCAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N6O7P/c1-5-33-37(32,34-6-2)14-29-8-7-20(28-29)27-23(31)16-9-17(35-15(3)4)11-18(10-16)36-21-13-25-19(12-26-21)22(24)30/h7-13,15H,5-6,14H2,1-4H3,(H2,24,30)(H,27,28,31).
What are the key properties of 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]pyrazine-2-carboxamide?
5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]pyrazine-2-carboxamide has a molecular weight of 532.49 g/mol, XLogP of 3.83, 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]pyrazine-2-carboxamide is sourced from PubChem (CID 166628084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).