ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate

C12H21N3O3 — CID 54271932

IUPACethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCCCCCn1[nH]c(C(=O)OCC)c(N)c1=O
InChIInChI=1S/C12H21N3O3/c1-3-5-6-7-8-15-11(16)9(13)10(14-15)12(17)18-4-2/h14H,3-8,13H2,1-2H3
InChIKeyRKTMTQKTNWWRFA-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.52
Rot. Bonds7

About ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate

ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate (PubChem CID 54271932) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate
PubChem CID54271932
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nameethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate
SMILESCCCCCCn1[nH]c(C(=O)OCC)c(N)c1=O
InChIInChI=1S/C12H21N3O3/c1-3-5-6-7-8-15-11(16)9(13)10(14-15)12(17)18-4-2/h14H,3-8,13H2,1-2H3
InChIKeyRKTMTQKTNWWRFA-UHFFFAOYSA-N
XLogP1.52
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate (CID 54271932) is ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate is CCCCCCn1[nH]c(C(=O)OCC)c(N)c1=O.
What is the InChIKey of ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate?
The InChIKey is RKTMTQKTNWWRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-3-5-6-7-8-15-11(16)9(13)10(14-15)12(17)18-4-2/h14H,3-8,13H2,1-2H3.
What are the key properties of ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate?
ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-hexyl-3-oxo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 54271932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).