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

C11H18N4O4 — CID 66016089

IUPAC3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
SMILESCCCc1nn(C)c(NC(C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-4-5-8-10(15(18)19)11(14(3)13-8)12-7(2)6-9(16)17/h7,12H,4-6H2,1-3H3,(H,16,17)
InChIKeyOSVOYZQMROBDQH-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.56
Rot. Bonds7

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

3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid (PubChem CID 66016089) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
PubChem CID66016089
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
SMILESCCCc1nn(C)c(NC(C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N4O4/c1-4-5-8-10(15(18)19)11(14(3)13-8)12-7(2)6-9(16)17/h7,12H,4-6H2,1-3H3,(H,16,17)
InChIKeyOSVOYZQMROBDQH-UHFFFAOYSA-N
XLogP1.56
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.56
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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Related Compounds

4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
CID 66014875
N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019032
1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019038
N-methyl-2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 66018839
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]-N-propylpropanamide
CID 66019999
4-methyl-5-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]pentanoic acid
CID 82013145
3-methyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butane-1,2-diamine
CID 66019068
1-methyl-4-nitro-3-propyl-N-(1-thiophen-3-ylpropan-2-yl)pyrazol-5-amine
CID 66019804
(2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid
CID 11818448
2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
CID 66019630
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid (CID 66016089) is 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid is CCCc1nn(C)c(NC(C)CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid?
The InChIKey is OSVOYZQMROBDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-4-5-8-10(15(18)19)11(14(3)13-8)12-7(2)6-9(16)17/h7,12H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid?
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid has a molecular weight of 270.29 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 66016089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).