tert-butyl 1-carbamimidoylpyrazole-3-carboxylate

C9H14N4O2 — CID 67025774

IUPACtert-butyl 1-carbamimidoylpyrazole-3-carboxylate
SMILES[H]/N=C(\N)n1ccc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H14N4O2/c1-9(2,3)15-7(14)6-4-5-13(12-6)8(10)11/h4-5H,1-3H3,(H3,10,11)
InChIKeyGDKYNMQBGVLYPS-UHFFFAOYSA-N
MW210.24 g/mol
LogP0.58
Rot. Bonds1

About tert-butyl 1-carbamimidoylpyrazole-3-carboxylate

tert-butyl 1-carbamimidoylpyrazole-3-carboxylate (PubChem CID 67025774) has the molecular formula C9H14N4O2 and a molecular weight of 210.24 g/mol. Its IUPAC name is tert-butyl 1-carbamimidoylpyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-carbamimidoylpyrazole-3-carboxylate
PubChem CID67025774
Molecular FormulaC9H14N4O2
Molecular Weight210.24 g/mol
Exact Mass210.11
IUPAC Nametert-butyl 1-carbamimidoylpyrazole-3-carboxylate
SMILES[H]/N=C(\N)n1ccc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C9H14N4O2/c1-9(2,3)15-7(14)6-4-5-13(12-6)8(10)11/h4-5H,1-3H3,(H3,10,11)
InChIKeyGDKYNMQBGVLYPS-UHFFFAOYSA-N
XLogP0.58
TPSA93.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl 1-carbamimidoylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-carbamimidoylpyrazole-3-carboxylate?
The IUPAC name of tert-butyl 1-carbamimidoylpyrazole-3-carboxylate (CID 67025774) is tert-butyl 1-carbamimidoylpyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-carbamimidoylpyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 1-carbamimidoylpyrazole-3-carboxylate is [H]/N=C(\N)n1ccc(C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 1-carbamimidoylpyrazole-3-carboxylate?
The InChIKey is GDKYNMQBGVLYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2/c1-9(2,3)15-7(14)6-4-5-13(12-6)8(10)11/h4-5H,1-3H3,(H3,10,11).
What are the key properties of tert-butyl 1-carbamimidoylpyrazole-3-carboxylate?
tert-butyl 1-carbamimidoylpyrazole-3-carboxylate has a molecular weight of 210.24 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-carbamimidoylpyrazole-3-carboxylate is sourced from PubChem (CID 67025774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).