butyl 3-amino-5-methylpyrazole-1-carboxylate

C9H15N3O2 — CID 142556558

IUPACbutyl 3-amino-5-methylpyrazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(N)cc1C
InChIInChI=1S/C9H15N3O2/c1-3-4-5-14-9(13)12-7(2)6-8(10)11-12/h6H,3-5H2,1-2H3,(H2,10,11)
InChIKeyZRAZZDJKCFWIEL-UHFFFAOYSA-N
MW197.24 g/mol
LogP1.56
Rot. Bonds3

About butyl 3-amino-5-methylpyrazole-1-carboxylate

butyl 3-amino-5-methylpyrazole-1-carboxylate (PubChem CID 142556558) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is butyl 3-amino-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-amino-5-methylpyrazole-1-carboxylate
PubChem CID142556558
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namebutyl 3-amino-5-methylpyrazole-1-carboxylate
SMILESCCCCOC(=O)n1nc(N)cc1C
InChIInChI=1S/C9H15N3O2/c1-3-4-5-14-9(13)12-7(2)6-8(10)11-12/h6H,3-5H2,1-2H3,(H2,10,11)
InChIKeyZRAZZDJKCFWIEL-UHFFFAOYSA-N
XLogP1.56
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.56
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 butyl 3-amino-5-methylpyrazole-1-carboxylate?
The IUPAC name of butyl 3-amino-5-methylpyrazole-1-carboxylate (CID 142556558) is butyl 3-amino-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for butyl 3-amino-5-methylpyrazole-1-carboxylate?
The canonical SMILES for butyl 3-amino-5-methylpyrazole-1-carboxylate is CCCCOC(=O)n1nc(N)cc1C.
What is the InChIKey of butyl 3-amino-5-methylpyrazole-1-carboxylate?
The InChIKey is ZRAZZDJKCFWIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-4-5-14-9(13)12-7(2)6-8(10)11-12/h6H,3-5H2,1-2H3,(H2,10,11).
What are the key properties of butyl 3-amino-5-methylpyrazole-1-carboxylate?
butyl 3-amino-5-methylpyrazole-1-carboxylate has a molecular weight of 197.24 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 142556558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).