butyl 3-amino-1H-pyrazole-5-carboxylate

C8H13N3O2 — CID 64525864

IUPACbutyl 3-amino-1H-pyrazole-5-carboxylate
SMILESCCCCOC(=O)c1cc(N)n[nH]1
InChIInChI=1S/C8H13N3O2/c1-2-3-4-13-8(12)6-5-7(9)11-10-6/h5H,2-4H2,1H3,(H3,9,10,11)
InChIKeyFMBPYWMXGKTWMB-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.95
Rot. Bonds4

About butyl 3-amino-1H-pyrazole-5-carboxylate

butyl 3-amino-1H-pyrazole-5-carboxylate (PubChem CID 64525864) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is butyl 3-amino-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 3-amino-1H-pyrazole-5-carboxylate
PubChem CID64525864
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Namebutyl 3-amino-1H-pyrazole-5-carboxylate
SMILESCCCCOC(=O)c1cc(N)n[nH]1
InChIInChI=1S/C8H13N3O2/c1-2-3-4-13-8(12)6-5-7(9)11-10-6/h5H,2-4H2,1H3,(H3,9,10,11)
InChIKeyFMBPYWMXGKTWMB-UHFFFAOYSA-N
XLogP0.95
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-1H-pyrazole-5-carboxylate?
The IUPAC name of butyl 3-amino-1H-pyrazole-5-carboxylate (CID 64525864) is butyl 3-amino-1H-pyrazole-5-carboxylate.
What is the SMILES notation for butyl 3-amino-1H-pyrazole-5-carboxylate?
The canonical SMILES for butyl 3-amino-1H-pyrazole-5-carboxylate is CCCCOC(=O)c1cc(N)n[nH]1.
What is the InChIKey of butyl 3-amino-1H-pyrazole-5-carboxylate?
The InChIKey is FMBPYWMXGKTWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-2-3-4-13-8(12)6-5-7(9)11-10-6/h5H,2-4H2,1H3,(H3,9,10,11).
What are the key properties of butyl 3-amino-1H-pyrazole-5-carboxylate?
butyl 3-amino-1H-pyrazole-5-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 64525864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).