3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid

C25H23N6O4P — CID 155554296

IUPAC3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
SMILESCOP(=O)(Nc1nn(-c2ccc(-c3cc4ncccn4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C25H23N6O4P/c1-16-5-10-22(17(2)13-16)36(34,35-3)29-24-20(25(32)33)15-31(28-24)19-8-6-18(7-9-19)21-14-23-26-11-4-12-30(23)27-21/h4-15H,1-3H3,(H,32,33)(H,28,29,34)
InChIKeyDVGMHOKYODBDDE-UHFFFAOYSA-N
MW502.47 g/mol
LogP4.47
Rot. Bonds7

About 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid

3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid (PubChem CID 155554296) has the molecular formula C25H23N6O4P and a molecular weight of 502.47 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
PubChem CID155554296
Molecular FormulaC25H23N6O4P
Molecular Weight502.47 g/mol
Exact Mass502.15
IUPAC Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
SMILESCOP(=O)(Nc1nn(-c2ccc(-c3cc4ncccn4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C25H23N6O4P/c1-16-5-10-22(17(2)13-16)36(34,35-3)29-24-20(25(32)33)15-31(28-24)19-8-6-18(7-9-19)21-14-23-26-11-4-12-30(23)27-21/h4-15H,1-3H3,(H,32,33)(H,28,29,34)
InChIKeyDVGMHOKYODBDDE-UHFFFAOYSA-N
XLogP4.47
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid 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 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid (CID 155554296) is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid is COP(=O)(Nc1nn(-c2ccc(-c3cc4ncccn4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is DVGMHOKYODBDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N6O4P/c1-16-5-10-22(17(2)13-16)36(34,35-3)29-24-20(25(32)33)15-31(28-24)19-8-6-18(7-9-19)21-14-23-26-11-4-12-30(23)27-21/h4-15H,1-3H3,(H,32,33)(H,28,29,34).
What are the key properties of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 502.47 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 155554296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).