3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C17H22N4O4 — CID 122087413

IUPAC3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(C)c(-n2ncc(NC(=O)NCC(C)(O)C(=O)O)c2C)c1
InChIInChI=1S/C17H22N4O4/c1-10-5-6-11(2)14(7-10)21-12(3)13(8-19-21)20-16(24)18-9-17(4,25)15(22)23/h5-8,25H,9H2,1-4H3,(H,22,23)(H2,18,20,24)
InChIKeyJVGIDPTZQUFIJR-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.75
Rot. Bonds5

About 3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122087413) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122087413
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1ccc(C)c(-n2ncc(NC(=O)NCC(C)(O)C(=O)O)c2C)c1
InChIInChI=1S/C17H22N4O4/c1-10-5-6-11(2)14(7-10)21-12(3)13(8-19-21)20-16(24)18-9-17(4,25)15(22)23/h5-8,25H,9H2,1-4H3,(H,22,23)(H2,18,20,24)
InChIKeyJVGIDPTZQUFIJR-UHFFFAOYSA-N
XLogP1.75
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-2-methyl-3-[[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]carbamoylamino]propanoic acid
CID 122089926
3-[(2-ethoxy-4-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122076836
2-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]amino]propanamide
CID 86802649
1-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-3-[[4-(4-fluorophenoxy)-3-methylphenyl]methyl]urea
CID 166319052
5-(acetamidomethyl)-N-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]thiophene-2-carboxamide
CID 99696230
1-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122087409
2-hydroxy-2-methyl-3-[(4-methyl-2-propoxyphenyl)carbamoylamino]propanoic acid
CID 122076852
2-chloro-N-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-4,5-difluorobenzamide
CID 99696284
N-[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]-2-methyl-6-oxo-1H-pyridine-4-carboxamide
CID 99696822
3-[(2-ethoxy-5-methyl-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122094505
2-hydroxy-2-methyl-3-[(2-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 79044257
1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 3263261

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122087413) is 3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is Cc1ccc(C)c(-n2ncc(NC(=O)NCC(C)(O)C(=O)O)c2C)c1.
What is the InChIKey of 3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is JVGIDPTZQUFIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10-5-6-11(2)14(7-10)21-12(3)13(8-19-21)20-16(24)18-9-17(4,25)15(22)23/h5-8,25H,9H2,1-4H3,(H,22,23)(H2,18,20,24).
What are the key properties of 3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 346.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122087413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).