4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid

C12H20N4O4 — CID 66014875

IUPAC4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
SMILESCCCc1nn(C)c(NC(C)CCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-4-5-9-11(16(19)20)12(15(3)14-9)13-8(2)6-7-10(17)18/h8,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyJIFAHVWMWKGNBQ-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.95
Rot. Bonds8

About 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid

4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid (PubChem CID 66014875) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid.

Molecular Properties

Compound Name4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
PubChem CID66014875
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
SMILESCCCc1nn(C)c(NC(C)CCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N4O4/c1-4-5-9-11(16(19)20)12(15(3)14-9)13-8(2)6-7-10(17)18/h8,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyJIFAHVWMWKGNBQ-UHFFFAOYSA-N
XLogP1.95
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid?
The IUPAC name of 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid (CID 66014875) is 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid.
What is the SMILES notation for 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid?
The canonical SMILES for 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid is CCCc1nn(C)c(NC(C)CCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid?
The InChIKey is JIFAHVWMWKGNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-4-5-9-11(16(19)20)12(15(3)14-9)13-8(2)6-7-10(17)18/h8,13H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid?
4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid has a molecular weight of 284.32 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid is sourced from PubChem (CID 66014875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).