2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid

C13H21N3O3 — CID 43469901

IUPAC2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-5-6-7-10(13(18)19)14-12(17)11-8(2)15-16(4)9(11)3/h10H,5-7H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyPRUWUBNZPOYBJR-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.41
Rot. Bonds6

About 2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid

2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid (PubChem CID 43469901) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid
PubChem CID43469901
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)c1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C13H21N3O3/c1-5-6-7-10(13(18)19)14-12(17)11-8(2)15-16(4)9(11)3/h10H,5-7H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyPRUWUBNZPOYBJR-UHFFFAOYSA-N
XLogP1.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid?
The IUPAC name of 2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid (CID 43469901) is 2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid?
The canonical SMILES for 2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid is CCCCC(NC(=O)c1c(C)nn(C)c1C)C(=O)O.
What is the InChIKey of 2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid?
The InChIKey is PRUWUBNZPOYBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-6-7-10(13(18)19)14-12(17)11-8(2)15-16(4)9(11)3/h10H,5-7H2,1-4H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid?
2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 43469901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).