5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid

C12H20N4O4 — CID 103079354

IUPAC5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid
SMILESCC(C)CC(CNc1nn(C)cc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C12H20N4O4/c1-8(2)4-9(5-11(17)18)6-13-12-10(16(19)20)7-15(3)14-12/h7-9H,4-6H2,1-3H3,(H,13,14)(H,17,18)
InChIKeyPXWIFSJHSRYKBR-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.88
Rot. Bonds8

About 5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid

5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid (PubChem CID 103079354) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid
PubChem CID103079354
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid
SMILESCC(C)CC(CNc1nn(C)cc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C12H20N4O4/c1-8(2)4-9(5-11(17)18)6-13-12-10(16(19)20)7-15(3)14-12/h7-9H,4-6H2,1-3H3,(H,13,14)(H,17,18)
InChIKeyPXWIFSJHSRYKBR-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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'}

Analyze 5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid with MolForge

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Related Compounds

4-methyl-1-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-2-ol
CID 107153465
4,4-dimethyl-3-[(1-methyl-4-nitropyrazol-3-yl)amino]pentanoic acid
CID 103079414
5-methyl-3-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]hexanoic acid
CID 79165012
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
CID 103079653
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-(2-methylpropyl)propanamide
CID 103080082
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-propan-2-ylpropanamide
CID 103080080
N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine
CID 107390111
2-[(1-methyl-4-nitropyrazol-3-yl)amino]acetamide
CID 103079637
1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide
CID 103079719
(3S)-3-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-5-methylhexanoic acid
CID 102806615
3-[(3-chloro-2-nitroanilino)methyl]-5-methylhexanoic acid
CID 104835199

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid (CID 103079354) is 5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid is CC(C)CC(CNc1nn(C)cc1[N+](=O)[O-])CC(=O)O.
What is the InChIKey of 5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid?
The InChIKey is PXWIFSJHSRYKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-8(2)4-9(5-11(17)18)6-13-12-10(16(19)20)7-15(3)14-12/h7-9H,4-6H2,1-3H3,(H,13,14)(H,17,18).
What are the key properties of 5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid?
5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid has a molecular weight of 284.32 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]hexanoic acid is sourced from PubChem (CID 103079354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).