3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid

C17H20N4O4 — CID 119222875

IUPAC3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESCC(C)n1ccc(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)n1
InChIInChI=1S/C17H20N4O4/c1-11(2)21-10-8-14(20-21)17(25)19-13-5-3-12(4-6-13)16(24)18-9-7-15(22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,24)(H,19,25)(H,22,23)
InChIKeySTWHNSNJZWLYOO-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.92
Rot. Bonds7

About 3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid

3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid (PubChem CID 119222875) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid
PubChem CID119222875
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESCC(C)n1ccc(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)n1
InChIInChI=1S/C17H20N4O4/c1-11(2)21-10-8-14(20-21)17(25)19-13-5-3-12(4-6-13)16(24)18-9-7-15(22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,24)(H,19,25)(H,22,23)
InChIKeySTWHNSNJZWLYOO-UHFFFAOYSA-N
XLogP1.92
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid
CID 119222954
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
3-[3-[(4-acetylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506493
3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid
CID 169356062
2-[3-[(4-phenylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504136
3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid
CID 119222856
3-[[4-[[3-(4-chlorophenyl)-1-phenylpyrazole-5-carbonyl]amino]benzoyl]amino]propanoic acid
CID 166202136
N-[2-(methylamino)propyl]-1-propan-2-ylpyrazole-3-carboxamide
CID 120831813
3-[3-[(4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506568
N-[4-[(2R)-4-oxoazetidin-2-yl]oxyphenyl]-1-propan-2-ylpyrazole-3-carboxamide
CID 125420175
3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid
CID 119223044
2-[3-[[4-[2-(diethylamino)ethoxycarbonyl]phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504125

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid (CID 119222875) is 3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid is CC(C)n1ccc(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)n1.
What is the InChIKey of 3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is STWHNSNJZWLYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-11(2)21-10-8-14(20-21)17(25)19-13-5-3-12(4-6-13)16(24)18-9-7-15(22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,24)(H,19,25)(H,22,23).
What are the key properties of 3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid?
3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 344.37 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1-propan-2-ylpyrazole-3-carbonyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119222875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).