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

C12H20N4O5 — CID 103153761

IUPAC3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid
SMILESCOC(CNc1c([N+](=O)[O-])c(C(C)C)nn1C)CC(=O)O
InChIInChI=1S/C12H20N4O5/c1-7(2)10-11(16(19)20)12(15(3)14-10)13-6-8(21-4)5-9(17)18/h7-8,13H,5-6H2,1-4H3,(H,17,18)
InChIKeyKZYRQNWTPZGCAV-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.35
Rot. Bonds8

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

3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid (PubChem CID 103153761) has the molecular formula C12H20N4O5 and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid
PubChem CID103153761
Molecular FormulaC12H20N4O5
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid
SMILESCOC(CNc1c([N+](=O)[O-])c(C(C)C)nn1C)CC(=O)O
InChIInChI=1S/C12H20N4O5/c1-7(2)10-11(16(19)20)12(15(3)14-10)13-6-8(21-4)5-9(17)18/h7-8,13H,5-6H2,1-4H3,(H,17,18)
InChIKeyKZYRQNWTPZGCAV-UHFFFAOYSA-N
XLogP1.35
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.35
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

3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]propanamide
CID 66018957
3-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]-N-propylpropanamide
CID 66018195
N-[(4-aminophenyl)methyl]-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 116650507
N-butan-2-yl-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019141
1-methyl-N-[(1-methylcyclopentyl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017426
1-methyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 82873141
N-(2-cyclopentyloxyethyl)-1-methyl-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66017620
5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid
CID 82017057
1-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 66019173
1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine
CID 106431021
N,N-dimethyl-2-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]ethanesulfonamide
CID 106338856
1-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitro-3-propan-2-ylpyrazol-5-amine
CID 80685370

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid (CID 103153761) is 3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid is COC(CNc1c([N+](=O)[O-])c(C(C)C)nn1C)CC(=O)O.
What is the InChIKey of 3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid?
The InChIKey is KZYRQNWTPZGCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O5/c1-7(2)10-11(16(19)20)12(15(3)14-10)13-6-8(21-4)5-9(17)18/h7-8,13H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid?
3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid has a molecular weight of 300.32 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1-methyl-4-nitro-3-propan-2-ylpyrazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 103153761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).