ethyl 4-amino-1-pentylpyrazole-3-carboxylate

C11H19N3O2 — CID 107344874

IUPACethyl 4-amino-1-pentylpyrazole-3-carboxylate
SMILESCCCCCn1cc(N)c(C(=O)OCC)n1
InChIInChI=1S/C11H19N3O2/c1-3-5-6-7-14-8-9(12)10(13-14)11(15)16-4-2/h8H,3-7,12H2,1-2H3
InChIKeyPXAPVYGULDISOV-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.83
Rot. Bonds6

About ethyl 4-amino-1-pentylpyrazole-3-carboxylate

ethyl 4-amino-1-pentylpyrazole-3-carboxylate (PubChem CID 107344874) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 4-amino-1-pentylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-pentylpyrazole-3-carboxylate
PubChem CID107344874
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 4-amino-1-pentylpyrazole-3-carboxylate
SMILESCCCCCn1cc(N)c(C(=O)OCC)n1
InChIInChI=1S/C11H19N3O2/c1-3-5-6-7-14-8-9(12)10(13-14)11(15)16-4-2/h8H,3-7,12H2,1-2H3
InChIKeyPXAPVYGULDISOV-UHFFFAOYSA-N
XLogP1.83
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.83
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-pentylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-pentylpyrazole-3-carboxylate (CID 107344874) is ethyl 4-amino-1-pentylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-pentylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-pentylpyrazole-3-carboxylate is CCCCCn1cc(N)c(C(=O)OCC)n1.
What is the InChIKey of ethyl 4-amino-1-pentylpyrazole-3-carboxylate?
The InChIKey is PXAPVYGULDISOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-5-6-7-14-8-9(12)10(13-14)11(15)16-4-2/h8H,3-7,12H2,1-2H3.
What are the key properties of ethyl 4-amino-1-pentylpyrazole-3-carboxylate?
ethyl 4-amino-1-pentylpyrazole-3-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-pentylpyrazole-3-carboxylate is sourced from PubChem (CID 107344874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).