4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid

C12H20N4O5 — CID 66012309

IUPAC4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC(CCOC)C(=O)O
InChIInChI=1S/C12H20N4O5/c1-4-6-15-11(10(16(19)20)8(2)14-15)13-9(12(17)18)5-7-21-3/h9,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyKAOZYIYPEANXAR-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.41
Rot. Bonds9

About 4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid

4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid (PubChem CID 66012309) has the molecular formula C12H20N4O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
PubChem CID66012309
Molecular FormulaC12H20N4O5
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Name4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC(CCOC)C(=O)O
InChIInChI=1S/C12H20N4O5/c1-4-6-15-11(10(16(19)20)8(2)14-15)13-9(12(17)18)5-7-21-3/h9,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyKAOZYIYPEANXAR-UHFFFAOYSA-N
XLogP1.41
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.41
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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Related Compounds

2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methoxypropanoic acid
CID 81078597
3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol
CID 106186471
4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid
CID 66012323
4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 62478995
methyl 2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-hydroxypropanoate
CID 66012853
2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine
CID 80704442
3-methyl-N-(2-methylpropyl)-4-nitro-1-propylpyrazol-5-amine
CID 66013105
2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]-3-methylbutanoic acid
CID 66011790
N-butyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013299
N-ethyl-2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propanamide
CID 66012011
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid (CID 66012309) is 4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid is CCCn1nc(C)c([N+](=O)[O-])c1NC(CCOC)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid?
The InChIKey is KAOZYIYPEANXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O5/c1-4-6-15-11(10(16(19)20)8(2)14-15)13-9(12(17)18)5-7-21-3/h9,13H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid?
4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 66012309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).