6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid

C11H17N3O3 — CID 54896892

IUPAC6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid
SMILESCc1[nH]ncc1CNC(=O)CCCCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-8-9(7-13-14-8)6-12-10(15)4-2-3-5-11(16)17/h7H,2-6H2,1H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyGSWKYQDOKVLTPU-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.98
Rot. Bonds7

About 6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid

6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid (PubChem CID 54896892) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid
PubChem CID54896892
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid
SMILESCc1[nH]ncc1CNC(=O)CCCCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-8-9(7-13-14-8)6-12-10(15)4-2-3-5-11(16)17/h7H,2-6H2,1H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyGSWKYQDOKVLTPU-UHFFFAOYSA-N
XLogP0.98
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.98
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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Related Compounds

1-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one
CID 56817425
2-Methyl-N-((3-methyl-1h-pyrazol-4-yl)methyl)pentanamide
CID 60767988
N',N'-diethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]butanediamide
CID 75425496
1-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]azepan-2-one
CID 86808383
2,2-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 60767361
N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 60767560
ethane;N-[(5-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 172383458
5-[(1,5-Dimethylpyrazol-4-yl)methylamino]-5-oxopentanoic acid
CID 19620293
5-[(1-Ethyl-5-methylpyrazol-4-yl)methylamino]-5-oxopentanoic acid
CID 19620302
3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid
CID 43663733
6-[1-(1,5-Dimethylpyrazol-4-yl)ethylamino]-6-oxohexanoic acid
CID 54868155
6-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 54896180

Frequently Asked Questions

What is the IUPAC name of 6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid (CID 54896892) is 6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid is Cc1[nH]ncc1CNC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid?
The InChIKey is GSWKYQDOKVLTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8-9(7-13-14-8)6-12-10(15)4-2-3-5-11(16)17/h7H,2-6H2,1H3,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid?
6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methyl-1H-pyrazol-4-yl)methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 54896892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).