1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea

C29H30Cl2N4O5 — CID 71236187

IUPAC1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea
SMILESCC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1
InChIInChI=1S/C17H20N2O.C12H10Cl2N2O4/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14;1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h4-12H,1-3H3,(H2,18,19,20);2-4H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyQQSHCPOXQIIBIH-UHFFFAOYSA-N
MW585.49 g/mol
LogP6.54
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea

1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea (PubChem CID 71236187) has the molecular formula C29H30Cl2N4O5 and a molecular weight of 585.49 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea
PubChem CID71236187
Molecular FormulaC29H30Cl2N4O5
Molecular Weight585.49 g/mol
Exact Mass584.16
IUPAC Name1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea
SMILESCC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1
InChIInChI=1S/C17H20N2O.C12H10Cl2N2O4/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14;1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h4-12H,1-3H3,(H2,18,19,20);2-4H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyQQSHCPOXQIIBIH-UHFFFAOYSA-N
XLogP6.54
TPSA131.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.49
LogP ≤ 56.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoylmethyl]benzoate
CID 67383993
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid
CID 67383901
1-(4-chlorophenyl)-3-[2-(3-chlorophenyl)propan-2-yl]urea
CID 110446838
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
1-(3,4-dichlorophenyl)-3-[2-(3-phenylphenyl)propan-2-yl]urea
CID 70850941
1-(5-chloro-2-methylphenyl)-3-(2-phenylpropan-2-yl)urea
CID 47081845
(3S)-2-(2,5-dichlorophenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657564
N-[4-[2-(4-chlorophenyl)propan-2-ylcarbamoylamino]phenyl]acetamide
CID 113216358
1-[2-(4-chlorophenyl)propan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 113216373
N-[3-[2-(4-chlorophenyl)propan-2-ylcarbamoylamino]phenyl]acetamide
CID 113216357
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
1-(3-morpholin-4-ylsulfonylphenyl)-3-(2-phenylpropan-2-yl)urea
CID 47081837

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea (CID 71236187) is 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea is CC1(C(=O)O)CC(C(=O)O)=NN1c1ccc(Cl)cc1Cl.Cc1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea?
The InChIKey is QQSHCPOXQIIBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O.C12H10Cl2N2O4/c1-13-9-11-15(12-10-13)18-16(20)19-17(2,3)14-7-5-4-6-8-14;1-12(11(19)20)5-8(10(17)18)15-16(12)9-3-2-6(13)4-7(9)14/h4-12H,1-3H3,(H2,18,19,20);2-4H,5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea?
1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea has a molecular weight of 585.49 g/mol, XLogP of 6.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-methyl-4H-pyrazole-3,5-dicarboxylic acid;1-(4-methylphenyl)-3-(2-phenylpropan-2-yl)urea is sourced from PubChem (CID 71236187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).