6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid

C13H21N3O3 — CID 43352916

IUPAC6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid
SMILESCc1n[nH]c(C)c1CC(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H21N3O3/c1-9-11(10(2)16-15-9)8-12(17)14-7-5-3-4-6-13(18)19/h3-8H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyHZSNMRHIEKWPKU-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.33
Rot. Bonds8

About 6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid

6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid (PubChem CID 43352916) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid
PubChem CID43352916
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid
SMILESCc1n[nH]c(C)c1CC(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H21N3O3/c1-9-11(10(2)16-15-9)8-12(17)14-7-5-3-4-6-13(18)19/h3-8H2,1-2H3,(H,14,17)(H,15,16)(H,18,19)
InChIKeyHZSNMRHIEKWPKU-UHFFFAOYSA-N
XLogP1.33
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid (CID 43352916) is 6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid is Cc1n[nH]c(C)c1CC(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid?
The InChIKey is HZSNMRHIEKWPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9-11(10(2)16-15-9)8-12(17)14-7-5-3-4-6-13(18)19/h3-8H2,1-2H3,(H,14,17)(H,15,16)(H,18,19).
What are the key properties of 6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid?
6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 43352916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).