2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid

C15H15Cl2N3O3 — CID 120520399

IUPAC2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid
SMILESCc1cc(C(=O)N(C)C(C)C(=O)O)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2N3O3/c1-8-6-13(14(21)19(3)9(2)15(22)23)18-20(8)10-4-5-11(16)12(17)7-10/h4-7,9H,1-3H3,(H,22,23)
InChIKeyNEYHVOGUZDLJRU-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.03
Rot. Bonds4

About 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid

2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid (PubChem CID 120520399) has the molecular formula C15H15Cl2N3O3 and a molecular weight of 356.21 g/mol. Its IUPAC name is 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid
PubChem CID120520399
Molecular FormulaC15H15Cl2N3O3
Molecular Weight356.21 g/mol
Exact Mass355.05
IUPAC Name2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid
SMILESCc1cc(C(=O)N(C)C(C)C(=O)O)nn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2N3O3/c1-8-6-13(14(21)19(3)9(2)15(22)23)18-20(8)10-4-5-11(16)12(17)7-10/h4-7,9H,1-3H3,(H,22,23)
InChIKeyNEYHVOGUZDLJRU-UHFFFAOYSA-N
XLogP3.03
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid (CID 120520399) is 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid is Cc1cc(C(=O)N(C)C(C)C(=O)O)nn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid?
The InChIKey is NEYHVOGUZDLJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O3/c1-8-6-13(14(21)19(3)9(2)15(22)23)18-20(8)10-4-5-11(16)12(17)7-10/h4-7,9H,1-3H3,(H,22,23).
What are the key properties of 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid?
2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid has a molecular weight of 356.21 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 120520399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).