6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid

C12H19N3O3 — CID 103004649

IUPAC6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid
SMILESCn1nccc1CCNC(=O)CCCCC(=O)O
InChIInChI=1S/C12H19N3O3/c1-15-10(7-9-14-15)6-8-13-11(16)4-2-3-5-12(17)18/h7,9H,2-6,8H2,1H3,(H,13,16)(H,17,18)
InChIKeyLPWJLUGXGWWGNM-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.72
Rot. Bonds8

About 6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid

6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid (PubChem CID 103004649) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid
PubChem CID103004649
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid
SMILESCn1nccc1CCNC(=O)CCCCC(=O)O
InChIInChI=1S/C12H19N3O3/c1-15-10(7-9-14-15)6-8-13-11(16)4-2-3-5-12(17)18/h7,9H,2-6,8H2,1H3,(H,13,16)(H,17,18)
InChIKeyLPWJLUGXGWWGNM-UHFFFAOYSA-N
XLogP0.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.72
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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Related Compounds

11-(2-methylpyrazol-3-yl)undecanoic acid
CID 10778184
2-[2-[2-(2-methylpyrazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 103004667
N-[2-(2-methylpyrazol-3-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 103006710
1-methyl-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
CID 104693382
4-methyl-5-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]pentanoic acid
CID 103009666
2-(azetidin-3-yl)-N-[2-(2-methylpyrazol-3-yl)ethyl]acetamide
CID 103006800
N-cyclopropyl-4-[2-(2-methylpyrazol-3-yl)ethylamino]butanamide
CID 103001655
(2R)-2-[2-(2-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid
CID 103009311
2-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]pent-4-enamide
CID 103006628
3-[(2-methylpyrazol-3-yl)methylamino]propanoic acid
CID 43663377
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 63303802
1-[2-(2-methylpyrazol-3-yl)ethyl]-3-propan-2-ylurea
CID 104693386

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid (CID 103004649) is 6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid is Cn1nccc1CCNC(=O)CCCCC(=O)O.
What is the InChIKey of 6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid?
The InChIKey is LPWJLUGXGWWGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-15-10(7-9-14-15)6-8-13-11(16)4-2-3-5-12(17)18/h7,9H,2-6,8H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid?
6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylpyrazol-3-yl)ethylamino]-6-oxohexanoic acid is sourced from PubChem (CID 103004649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).