octyl 2-(3-aminopyrazol-1-yl)acetate

C13H23N3O2 — CID 62113086

IUPACoctyl 2-(3-aminopyrazol-1-yl)acetate
SMILESCCCCCCCCOC(=O)Cn1ccc(N)n1
InChIInChI=1S/C13H23N3O2/c1-2-3-4-5-6-7-10-18-13(17)11-16-9-8-12(14)15-16/h8-9H,2-7,10-11H2,1H3,(H2,14,15)
InChIKeyCVXWJDNLGPBPQN-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.37
Rot. Bonds9

About octyl 2-(3-aminopyrazol-1-yl)acetate

octyl 2-(3-aminopyrazol-1-yl)acetate (PubChem CID 62113086) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is octyl 2-(3-aminopyrazol-1-yl)acetate.

Molecular Properties

Compound Nameoctyl 2-(3-aminopyrazol-1-yl)acetate
PubChem CID62113086
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameoctyl 2-(3-aminopyrazol-1-yl)acetate
SMILESCCCCCCCCOC(=O)Cn1ccc(N)n1
InChIInChI=1S/C13H23N3O2/c1-2-3-4-5-6-7-10-18-13(17)11-16-9-8-12(14)15-16/h8-9H,2-7,10-11H2,1H3,(H2,14,15)
InChIKeyCVXWJDNLGPBPQN-UHFFFAOYSA-N
XLogP2.37
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-cyano-5-methylhexyl) 2-(3-aminopyrazol-1-yl)acetate
CID 106713736
1-(3-heptoxypropyl)pyrazol-3-amine
CID 63311023
nonyl 2-(4-aminopyrazol-1-yl)acetate
CID 61315598
2-(3-aminopyrazol-1-yl)-N,N-dipentylacetamide
CID 62113064
2-phenylethyl 2-(3-aminopyrazol-1-yl)acetate
CID 62113235
heptyl 2-[4-(aminomethyl)triazol-1-yl]acetate
CID 113313984
2-(3-aminopyrazol-1-yl)-N-hexan-2-ylacetamide
CID 62197855
2-(3-aminopyrazol-1-yl)-N-(2-ethylhexyl)acetamide
CID 114004545
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
pentyl 2-(5-amino-2-oxo-1-pyridinyl)acetate
CID 62814988
CID 5483976
CID 5483976
pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 40735384

Frequently Asked Questions

What is the IUPAC name of octyl 2-(3-aminopyrazol-1-yl)acetate?
The IUPAC name of octyl 2-(3-aminopyrazol-1-yl)acetate (CID 62113086) is octyl 2-(3-aminopyrazol-1-yl)acetate.
What is the SMILES notation for octyl 2-(3-aminopyrazol-1-yl)acetate?
The canonical SMILES for octyl 2-(3-aminopyrazol-1-yl)acetate is CCCCCCCCOC(=O)Cn1ccc(N)n1.
What is the InChIKey of octyl 2-(3-aminopyrazol-1-yl)acetate?
The InChIKey is CVXWJDNLGPBPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-2-3-4-5-6-7-10-18-13(17)11-16-9-8-12(14)15-16/h8-9H,2-7,10-11H2,1H3,(H2,14,15).
What are the key properties of octyl 2-(3-aminopyrazol-1-yl)acetate?
octyl 2-(3-aminopyrazol-1-yl)acetate has a molecular weight of 253.35 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(3-aminopyrazol-1-yl)acetate is sourced from PubChem (CID 62113086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).