6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid

C13H21N3O3 — CID 54868155

IUPAC6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid
SMILESCc1c(C(C)NC(=O)CCCCC(=O)O)cnn1C
InChIInChI=1S/C13H21N3O3/c1-9(11-8-14-16(3)10(11)2)15-12(17)6-4-5-7-13(18)19/h8-9H,4-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyMZABYHKYCZHJQD-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.55
Rot. Bonds7

About 6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid

6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid (PubChem CID 54868155) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid
PubChem CID54868155
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid
SMILESCc1c(C(C)NC(=O)CCCCC(=O)O)cnn1C
InChIInChI=1S/C13H21N3O3/c1-9(11-8-14-16(3)10(11)2)15-12(17)6-4-5-7-13(18)19/h8-9H,4-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyMZABYHKYCZHJQD-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
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-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid (CID 54868155) is 6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid is Cc1c(C(C)NC(=O)CCCCC(=O)O)cnn1C.
What is the InChIKey of 6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid?
The InChIKey is MZABYHKYCZHJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(11-8-14-16(3)10(11)2)15-12(17)6-4-5-7-13(18)19/h8-9H,4-7H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid?
6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid is sourced from PubChem (CID 54868155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).