4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid

C15H16N4O6 — CID 120703063

IUPAC4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
SMILESCOCCC(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O
InChIInChI=1S/C15H16N4O6/c1-25-8-6-13(15(21)22)16-14(20)12-5-7-18(17-12)10-3-2-4-11(9-10)19(23)24/h2-5,7,9,13H,6,8H2,1H3,(H,16,20)(H,21,22)
InChIKeyWLYULQYMADTHHO-UHFFFAOYSA-N
MW348.32 g/mol
LogP1.00
Rot. Bonds8

About 4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid

4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid (PubChem CID 120703063) has the molecular formula C15H16N4O6 and a molecular weight of 348.32 g/mol. Its IUPAC name is 4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
PubChem CID120703063
Molecular FormulaC15H16N4O6
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Name4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
SMILESCOCCC(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O
InChIInChI=1S/C15H16N4O6/c1-25-8-6-13(15(21)22)16-14(20)12-5-7-18(17-12)10-3-2-4-11(9-10)19(23)24/h2-5,7,9,13H,6,8H2,1H3,(H,16,20)(H,21,22)
InChIKeyWLYULQYMADTHHO-UHFFFAOYSA-N
XLogP1.00
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid (CID 120703063) is 4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid is COCCC(NC(=O)c1ccn(-c2cccc([N+](=O)[O-])c2)n1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
The InChIKey is WLYULQYMADTHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6/c1-25-8-6-13(15(21)22)16-14(20)12-5-7-18(17-12)10-3-2-4-11(9-10)19(23)24/h2-5,7,9,13H,6,8H2,1H3,(H,16,20)(H,21,22).
What are the key properties of 4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid?
4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid has a molecular weight of 348.32 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 120703063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).