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

C13H22N4O4 — CID 66012315

IUPAC3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N(CC)C(C)CC(=O)O
InChIInChI=1S/C13H22N4O4/c1-5-7-16-13(12(17(20)21)10(4)14-16)15(6-2)9(3)8-11(18)19/h9H,5-8H2,1-4H3,(H,18,19)
InChIKeyOCYHJPSFDGKRFP-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.20
Rot. Bonds8

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

3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid (PubChem CID 66012315) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
PubChem CID66012315
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
SMILESCCCn1nc(C)c([N+](=O)[O-])c1N(CC)C(C)CC(=O)O
InChIInChI=1S/C13H22N4O4/c1-5-7-16-13(12(17(20)21)10(4)14-16)15(6-2)9(3)8-11(18)19/h9H,5-8H2,1-4H3,(H,18,19)
InChIKeyOCYHJPSFDGKRFP-UHFFFAOYSA-N
XLogP2.20
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.20
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-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]butanoic acid
CID 66012570
3-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propan-2-ylamino]propan-1-ol
CID 66028026
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)-propan-2-ylamino]acetic acid
CID 60828547
2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)-propylamino]ethanol
CID 66028416
2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol
CID 66028607
4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid
CID 66012323
3-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)sulfanylbutanoic acid
CID 66113919
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propanenitrile
CID 66012520
5-(3-chlorobutan-2-yl)-3-methyl-4-nitro-1-propylpyrazole
CID 66028056
N',2,2-trimethyl-N'-(3-methyl-4-nitro-1-propylpyrazol-5-yl)propane-1,3-diamine
CID 79659885
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid (CID 66012315) is 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid is CCCn1nc(C)c([N+](=O)[O-])c1N(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid?
The InChIKey is OCYHJPSFDGKRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-5-7-16-13(12(17(20)21)10(4)14-16)15(6-2)9(3)8-11(18)19/h9H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid?
3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 66012315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).