2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid

C11H17N3O4 — CID 119231036

IUPAC2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid
SMILESCCOCCCC(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C11H17N3O4/c1-2-18-7-3-4-10(15)12-9-5-6-14(13-9)8-11(16)17/h5-6H,2-4,7-8H2,1H3,(H,16,17)(H,12,13,15)
InChIKeyLHVJNZFQQOCOCS-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.72
Rot. Bonds8

About 2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid

2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid (PubChem CID 119231036) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid
PubChem CID119231036
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid
SMILESCCOCCCC(=O)Nc1ccn(CC(=O)O)n1
InChIInChI=1S/C11H17N3O4/c1-2-18-7-3-4-10(15)12-9-5-6-14(13-9)8-11(16)17/h5-6H,2-4,7-8H2,1H3,(H,16,17)(H,12,13,15)
InChIKeyLHVJNZFQQOCOCS-UHFFFAOYSA-N
XLogP0.72
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(butanoylamino)pyrazol-1-yl]acetic acid
CID 119230770
2-[3-[[5-(diethylamino)-5-oxopentanoyl]amino]pyrazol-1-yl]acetic acid
CID 119230833
2-[3-[4-(2-chlorophenoxy)butanoylamino]pyrazol-1-yl]acetic acid
CID 119230619
2-[3-(4,4-dimethylpentanoylamino)pyrazol-1-yl]acetic acid
CID 119230848
2-[3-[3-(4-ethylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230901
2-[3-[3-(2-methylphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230672
2-[3-[[2-(2-phenylethoxy)acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230954
4-ethoxy-N-phenylbutanamide
CID 112728021
N-(5-bromo-2-pyridinyl)-4-ethoxybutanamide
CID 112729128
2-[3-[(2-ethoxycyclopropanecarbonyl)amino]pyrazol-1-yl]acetic acid
CID 119230729
2-[3-[3-(3-fluoro-4-methoxyphenyl)propanoylamino]pyrazol-1-yl]acetic acid
CID 119230904
2-[3-[2-(cyclopentylmethyl)butanoylamino]pyrazol-1-yl]acetic acid
CID 119230844

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid (CID 119231036) is 2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid is CCOCCCC(=O)Nc1ccn(CC(=O)O)n1.
What is the InChIKey of 2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid?
The InChIKey is LHVJNZFQQOCOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-2-18-7-3-4-10(15)12-9-5-6-14(13-9)8-11(16)17/h5-6H,2-4,7-8H2,1H3,(H,16,17)(H,12,13,15).
What are the key properties of 2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid?
2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid has a molecular weight of 255.27 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethoxybutanoylamino)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119231036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).