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

C25H33N6O7P — CID 166628534

IUPAC5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N,N-dimethylpyrazine-2-carboxamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)cc(OC(C)C)c2)n1)OCC
InChIInChI=1S/C25H33N6O7P/c1-7-35-39(34,36-8-2)16-31-10-9-22(29-31)28-24(32)18-11-19(37-17(3)4)13-20(12-18)38-23-15-26-21(14-27-23)25(33)30(5)6/h9-15,17H,7-8,16H2,1-6H3,(H,28,29,32)
InChIKeyMJSIJWAGQDTNDW-UHFFFAOYSA-N
MW560.55 g/mol
LogP4.43
Rot. Bonds13

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

5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N,N-dimethylpyrazine-2-carboxamide (PubChem CID 166628534) has the molecular formula C25H33N6O7P and a molecular weight of 560.55 g/mol. Its IUPAC name is 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N,N-dimethylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N,N-dimethylpyrazine-2-carboxamide
PubChem CID166628534
Molecular FormulaC25H33N6O7P
Molecular Weight560.55 g/mol
Exact Mass560.21
IUPAC Name5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N,N-dimethylpyrazine-2-carboxamide
SMILESCCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)cn3)cc(OC(C)C)c2)n1)OCC
InChIInChI=1S/C25H33N6O7P/c1-7-35-39(34,36-8-2)16-31-10-9-22(29-31)28-24(32)18-11-19(37-17(3)4)13-20(12-18)38-23-15-26-21(14-27-23)25(33)30(5)6/h9-15,17H,7-8,16H2,1-6H3,(H,28,29,32)
InChIKeyMJSIJWAGQDTNDW-UHFFFAOYSA-N
XLogP4.43
TPSA147.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
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,N-dimethylpyrazine-2-carboxamide?
The IUPAC name of 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N,N-dimethylpyrazine-2-carboxamide (CID 166628534) is 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N,N-dimethylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N,N-dimethylpyrazine-2-carboxamide?
The canonical SMILES for 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N,N-dimethylpyrazine-2-carboxamide is CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)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,N-dimethylpyrazine-2-carboxamide?
The InChIKey is MJSIJWAGQDTNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N6O7P/c1-7-35-39(34,36-8-2)16-31-10-9-22(29-31)28-24(32)18-11-19(37-17(3)4)13-20(12-18)38-23-15-26-21(14-27-23)25(33)30(5)6/h9-15,17H,7-8,16H2,1-6H3,(H,28,29,32).
What are the key properties of 5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N,N-dimethylpyrazine-2-carboxamide?
5-[3-[[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]carbamoyl]-5-propan-2-yloxyphenoxy]-N,N-dimethylpyrazine-2-carboxamide has a molecular weight of 560.55 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 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,N-dimethylpyrazine-2-carboxamide is sourced from PubChem (CID 166628534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).