3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid

C26H25N6O4P — CID 155535026

IUPAC3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid
SMILESCOP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C26H25N6O4P/c1-16-5-10-23(17(2)13-16)37(35,36-4)30-25-21(26(33)34)15-32(29-25)20-8-6-19(7-9-20)22-14-24-27-18(3)11-12-31(24)28-22/h5-15H,1-4H3,(H,33,34)(H,29,30,35)
InChIKeyCKJYNYKEADDAPQ-UHFFFAOYSA-N
MW516.50 g/mol
LogP4.78
Rot. Bonds7

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

3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 155535026) has the molecular formula C26H25N6O4P and a molecular weight of 516.50 g/mol. Its IUPAC name is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid
PubChem CID155535026
Molecular FormulaC26H25N6O4P
Molecular Weight516.50 g/mol
Exact Mass516.17
IUPAC Name3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid
SMILESCOP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C26H25N6O4P/c1-16-5-10-23(17(2)13-16)37(35,36-4)30-25-21(26(33)34)15-32(29-25)20-8-6-19(7-9-20)22-14-24-27-18(3)11-12-31(24)28-22/h5-15H,1-4H3,(H,33,34)(H,29,30,35)
InChIKeyCKJYNYKEADDAPQ-UHFFFAOYSA-N
XLogP4.78
TPSA123.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid (CID 155535026) is 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid is COP(=O)(Nc1nn(-c2ccc(-c3cc4nc(C)ccn4n3)cc2)cc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is CKJYNYKEADDAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N6O4P/c1-16-5-10-23(17(2)13-16)37(35,36-4)30-25-21(26(33)34)15-32(29-25)20-8-6-19(7-9-20)22-14-24-27-18(3)11-12-31(24)28-22/h5-15H,1-4H3,(H,33,34)(H,29,30,35).
What are the key properties of 3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid?
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 516.50 g/mol, XLogP of 4.78, 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-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 155535026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).