2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid

C18H19N5O5 — CID 120696169

IUPAC2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC1(c2ccc(C(=O)Nc3cnn(C(C)(C)C(=O)O)c3)cc2)NC(=O)NC1=O
InChIInChI=1S/C18H19N5O5/c1-17(2,15(26)27)23-9-12(8-19-23)20-13(24)10-4-6-11(7-5-10)18(3)14(25)21-16(28)22-18/h4-9H,1-3H3,(H,20,24)(H,26,27)(H2,21,22,25,28)
InChIKeyTVKWOOBOGJDMPS-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.01
Rot. Bonds5

About 2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 120696169) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid
PubChem CID120696169
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC1(c2ccc(C(=O)Nc3cnn(C(C)(C)C(=O)O)c3)cc2)NC(=O)NC1=O
InChIInChI=1S/C18H19N5O5/c1-17(2,15(26)27)23-9-12(8-19-23)20-13(24)10-4-6-11(7-5-10)18(3)14(25)21-16(28)22-18/h4-9H,1-3H3,(H,20,24)(H,26,27)(H2,21,22,25,28)
InChIKeyTVKWOOBOGJDMPS-UHFFFAOYSA-N
XLogP1.01
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid (CID 120696169) is 2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid is CC1(c2ccc(C(=O)Nc3cnn(C(C)(C)C(=O)O)c3)cc2)NC(=O)NC1=O.
What is the InChIKey of 2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is TVKWOOBOGJDMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-17(2,15(26)27)23-9-12(8-19-23)20-13(24)10-4-6-11(7-5-10)18(3)14(25)21-16(28)22-18/h4-9H,1-3H3,(H,20,24)(H,26,27)(H2,21,22,25,28).
What are the key properties of 2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 385.38 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[4-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzoyl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).