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

C12H20N4O4 — CID 66012323

IUPAC4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC(C)CCC(=O)O
InChIInChI=1S/C12H20N4O4/c1-4-7-15-12(11(16(19)20)9(3)14-15)13-8(2)5-6-10(17)18/h8,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyHXIAUWFYOAJFBX-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.17
Rot. Bonds8

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

4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid (PubChem CID 66012323) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid
PubChem CID66012323
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid
SMILESCCCn1nc(C)c([N+](=O)[O-])c1NC(C)CCC(=O)O
InChIInChI=1S/C12H20N4O4/c1-4-7-15-12(11(16(19)20)9(3)14-15)13-8(2)5-6-10(17)18/h8,13H,4-7H2,1-3H3,(H,17,18)
InChIKeyHXIAUWFYOAJFBX-UHFFFAOYSA-N
XLogP2.17
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.17
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
4-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]butanoic acid
CID 66012309
5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid
CID 82847725
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
3-methoxy-2-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]propan-1-ol
CID 106186471
2-N-(3-methyl-4-nitro-1-propylpyrazol-5-yl)hexane-1,2-diamine
CID 80704442
N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 54950632
N-ethyl-2-[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]propanamide
CID 66012011
5-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-4-methylpentanoic acid
CID 82017057
N-(2,3-dimethylbutyl)-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66029159
3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-4-nitro-1-propylpyrazol-5-amine
CID 102914171

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid?
The IUPAC name of 4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid (CID 66012323) is 4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid.
What is the SMILES notation for 4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid?
The canonical SMILES for 4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid is CCCn1nc(C)c([N+](=O)[O-])c1NC(C)CCC(=O)O.
What is the InChIKey of 4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid?
The InChIKey is HXIAUWFYOAJFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-4-7-15-12(11(16(19)20)9(3)14-15)13-8(2)5-6-10(17)18/h8,13H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid?
4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid has a molecular weight of 284.32 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]pentanoic acid is sourced from PubChem (CID 66012323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).