3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid

C12H20N4O4 — CID 66012570

IUPAC3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid
SMILESCCN(c1c([N+](=O)[O-])c(C)nn1CC)C(C)CC(=O)O
InChIInChI=1S/C12H20N4O4/c1-5-14(8(3)7-10(17)18)12-11(16(19)20)9(4)13-15(12)6-2/h8H,5-7H2,1-4H3,(H,17,18)
InChIKeyPCWZFBPYEUKRMH-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.81
Rot. Bonds7

About 3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid

3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid (PubChem CID 66012570) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid
PubChem CID66012570
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid
SMILESCCN(c1c([N+](=O)[O-])c(C)nn1CC)C(C)CC(=O)O
InChIInChI=1S/C12H20N4O4/c1-5-14(8(3)7-10(17)18)12-11(16(19)20)9(4)13-15(12)6-2/h8H,5-7H2,1-4H3,(H,17,18)
InChIKeyPCWZFBPYEUKRMH-UHFFFAOYSA-N
XLogP1.81
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
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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Related Compounds

3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012315
1-ethyl-N,N,3-trimethyl-4-nitropyrazol-5-amine
CID 130557665
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid
CID 66113919
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-pentan-3-ylamino]ethanol
CID 66011281
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid
CID 60828547
2-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylacetic acid
CID 66013162
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
3-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-2-methylpropanoic acid
CID 66012374
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid
CID 66011790
5-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-methylamino]pentan-1-ol
CID 107203493
2-[methyl-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]acetic acid
CID 66029632
3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol
CID 66028026

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid (CID 66012570) is 3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid is CCN(c1c([N+](=O)[O-])c(C)nn1CC)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid?
The InChIKey is PCWZFBPYEUKRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-5-14(8(3)7-10(17)18)12-11(16(19)20)9(4)13-15(12)6-2/h8H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid?
3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid has a molecular weight of 284.32 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 66012570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).