methyl 4-amino-1-hexylpyrazole-3-carboxylate

C11H19N3O2 — CID 107344558

IUPACmethyl 4-amino-1-hexylpyrazole-3-carboxylate
SMILESCCCCCCn1cc(N)c(C(=O)OC)n1
InChIInChI=1S/C11H19N3O2/c1-3-4-5-6-7-14-8-9(12)10(13-14)11(15)16-2/h8H,3-7,12H2,1-2H3
InChIKeyCSPHGRWDOSXJBI-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.83
Rot. Bonds6

About methyl 4-amino-1-hexylpyrazole-3-carboxylate

methyl 4-amino-1-hexylpyrazole-3-carboxylate (PubChem CID 107344558) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 4-amino-1-hexylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-hexylpyrazole-3-carboxylate
PubChem CID107344558
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Namemethyl 4-amino-1-hexylpyrazole-3-carboxylate
SMILESCCCCCCn1cc(N)c(C(=O)OC)n1
InChIInChI=1S/C11H19N3O2/c1-3-4-5-6-7-14-8-9(12)10(13-14)11(15)16-2/h8H,3-7,12H2,1-2H3
InChIKeyCSPHGRWDOSXJBI-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 methyl 4-amino-1-hexylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-hexylpyrazole-3-carboxylate (CID 107344558) is methyl 4-amino-1-hexylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-hexylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-hexylpyrazole-3-carboxylate is CCCCCCn1cc(N)c(C(=O)OC)n1.
What is the InChIKey of methyl 4-amino-1-hexylpyrazole-3-carboxylate?
The InChIKey is CSPHGRWDOSXJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-3-4-5-6-7-14-8-9(12)10(13-14)11(15)16-2/h8H,3-7,12H2,1-2H3.
What are the key properties of methyl 4-amino-1-hexylpyrazole-3-carboxylate?
methyl 4-amino-1-hexylpyrazole-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 methyl 4-amino-1-hexylpyrazole-3-carboxylate is sourced from PubChem (CID 107344558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).