1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine

C9H14N4O — CID 59633766

IUPAC1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine
SMILES[C-]#[N+]c1c(OC)nn(C(C)(C)C)c1N
InChIInChI=1S/C9H14N4O/c1-9(2,3)13-7(10)6(11-4)8(12-13)14-5/h10H2,1-3,5H3
InChIKeyULTJAKJODDOTQA-UHFFFAOYSA-N
MW194.24 g/mol
LogP1.78
Rot. Bonds1

About 1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine

1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine (PubChem CID 59633766) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine.

Molecular Properties

Compound Name1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine
PubChem CID59633766
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine
SMILES[C-]#[N+]c1c(OC)nn(C(C)(C)C)c1N
InChIInChI=1S/C9H14N4O/c1-9(2,3)13-7(10)6(11-4)8(12-13)14-5/h10H2,1-3,5H3
InChIKeyULTJAKJODDOTQA-UHFFFAOYSA-N
XLogP1.78
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine 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 1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine?
The IUPAC name of 1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine (CID 59633766) is 1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine.
What is the SMILES notation for 1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine?
The canonical SMILES for 1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine is [C-]#[N+]c1c(OC)nn(C(C)(C)C)c1N.
What is the InChIKey of 1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine?
The InChIKey is ULTJAKJODDOTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-9(2,3)13-7(10)6(11-4)8(12-13)14-5/h10H2,1-3,5H3.
What are the key properties of 1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine?
1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine has a molecular weight of 194.24 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-isocyano-3-methoxypyrazol-5-amine is sourced from PubChem (CID 59633766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).