6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid

C12H20N4O3 — CID 55204414

IUPAC6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid
SMILESCn1nccc1CNC(=O)NCCCCCC(=O)O
InChIInChI=1S/C12H20N4O3/c1-16-10(6-8-15-16)9-14-12(19)13-7-4-2-3-5-11(17)18/h6,8H,2-5,7,9H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyAYYWPJXVZIVHRG-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.86
Rot. Bonds8

About 6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid

6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid (PubChem CID 55204414) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid
PubChem CID55204414
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid
SMILESCn1nccc1CNC(=O)NCCCCCC(=O)O
InChIInChI=1S/C12H20N4O3/c1-16-10(6-8-15-16)9-14-12(19)13-7-4-2-3-5-11(17)18/h6,8H,2-5,7,9H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyAYYWPJXVZIVHRG-UHFFFAOYSA-N
XLogP0.86
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid (CID 55204414) is 6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid is Cn1nccc1CNC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid?
The InChIKey is AYYWPJXVZIVHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-16-10(6-8-15-16)9-14-12(19)13-7-4-2-3-5-11(17)18/h6,8H,2-5,7,9H2,1H3,(H,17,18)(H2,13,14,19).
What are the key properties of 6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid?
6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpyrazol-3-yl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 55204414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).