6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid

C13H21N3O3 — CID 28742375

IUPAC6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid
SMILESCc1nn(C)c(C)c1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H21N3O3/c1-9-12(10(2)16(3)15-9)13(19)14-8-6-4-5-7-11(17)18/h4-8H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyASOOBFCKUSNXDR-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.41
Rot. Bonds7

About 6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid

6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid (PubChem CID 28742375) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid
PubChem CID28742375
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid
SMILESCc1nn(C)c(C)c1C(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H21N3O3/c1-9-12(10(2)16(3)15-9)13(19)14-8-6-4-5-7-11(17)18/h4-8H2,1-3H3,(H,14,19)(H,17,18)
InChIKeyASOOBFCKUSNXDR-UHFFFAOYSA-N
XLogP1.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
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-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid?
The IUPAC name of 6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid (CID 28742375) is 6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for 6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid is Cc1nn(C)c(C)c1C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid?
The InChIKey is ASOOBFCKUSNXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9-12(10(2)16(3)15-9)13(19)14-8-6-4-5-7-11(17)18/h4-8H2,1-3H3,(H,14,19)(H,17,18).
What are the key properties of 6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid?
6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 28742375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).