2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid

C17H25Cl2N4O8P — CID 67383901

IUPAC2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
SMILESCC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.CP(=O)(O)CCC(N)C(=O)O.N
InChIInChI=1S/C12H10Cl2N2O4.C5H12NO4P.H3N/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14;1-11(9,10)3-2-4(6)5(7)8;/h2-4H,5H2,1H3,(H,17,18)(H,19,20);4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3
InChIKeyRJRKYYXYTALAJG-UHFFFAOYSA-N
MW515.29 g/mol
LogP2.34
Rot. Bonds7

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid (PubChem CID 67383901) has the molecular formula C17H25Cl2N4O8P and a molecular weight of 515.29 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
PubChem CID67383901
Molecular FormulaC17H25Cl2N4O8P
Molecular Weight515.29 g/mol
Exact Mass514.08
IUPAC Name2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
SMILESCC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.CP(=O)(O)CCC(N)C(=O)O.N
InChIInChI=1S/C12H10Cl2N2O4.C5H12NO4P.H3N/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14;1-11(9,10)3-2-4(6)5(7)8;/h2-4H,5H2,1H3,(H,17,18)(H,19,20);4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3
InChIKeyRJRKYYXYTALAJG-UHFFFAOYSA-N
XLogP2.34
TPSA225.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.29
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657564
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea
CID 71236187
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;5-methyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
CID 67384140
(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane
CID 13034856
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CID 67383993
(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657577
sodium;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;hydride
CID 173033369
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-[4-methoxy-6-(trifluoromethyl)-1,3,5-triazin-2-yl]-3-[2-(trifluoromethyl)phenyl]sulfonylurea
CID 87379875
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-formamido-N,N-dimethylbenzamide
CID 87379691
3-aminobutyl(methyl)phosphinic acid;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 88602394
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;methyl 4-[(3-methoxy-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]-5-methylthiophene-3-carboxylate
CID 71236284
ethyl 1-(2,4-dichlorophenyl)-5-(1-ethoxyethenyl)-5-(trifluoromethyl)-4H-pyrazole-3-carboxylate
CID 129199172

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid (CID 67383901) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid is CC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.CP(=O)(O)CCC(N)C(=O)O.N.
What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
The InChIKey is RJRKYYXYTALAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O4.C5H12NO4P.H3N/c1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14;1-11(9,10)3-2-4(6)5(7)8;/h2-4H,5H2,1H3,(H,17,18)(H,19,20);4H,2-3,6H2,1H3,(H,7,8)(H,9,10);1H3.
What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid?
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid has a molecular weight of 515.29 g/mol, XLogP of 2.34, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 67383901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).