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

C13H22N4O4 — CID 82847725

IUPAC5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid
SMILESCc1nn(C(C)C)c(NC(C)CCCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-8(2)16-13(12(17(20)21)10(4)15-16)14-9(3)6-5-7-11(18)19/h8-9,14H,5-7H2,1-4H3,(H,18,19)
InChIKeyCVLGAHGVCOGPFW-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.74
Rot. Bonds8

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

5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid (PubChem CID 82847725) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid
PubChem CID82847725
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid
SMILESCc1nn(C(C)C)c(NC(C)CCCC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-8(2)16-13(12(17(20)21)10(4)15-16)14-9(3)6-5-7-11(18)19/h8-9,14H,5-7H2,1-4H3,(H,18,19)
InChIKeyCVLGAHGVCOGPFW-UHFFFAOYSA-N
XLogP2.74
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.74
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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Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid?
The IUPAC name of 5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid (CID 82847725) is 5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid.
What is the SMILES notation for 5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid?
The canonical SMILES for 5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid is Cc1nn(C(C)C)c(NC(C)CCCC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid?
The InChIKey is CVLGAHGVCOGPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-8(2)16-13(12(17(20)21)10(4)15-16)14-9(3)6-5-7-11(18)19/h8-9,14H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid?
5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid is sourced from PubChem (CID 82847725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).