4-tert-butyl-5-isocyano-1H-pyrazole

C8H11N3 — CID 58477478

IUPAC4-tert-butyl-5-isocyano-1H-pyrazole
SMILES[C-]#[N+]c1[nH]ncc1C(C)(C)C
InChIInChI=1S/C8H11N3/c1-8(2,3)6-5-10-11-7(6)9-4/h5H,1-3H3,(H,10,11)
InChIKeyLIPCUPPFWKCLBD-UHFFFAOYSA-N
MW149.20 g/mol
LogP2.26
Rot. Bonds

About 4-tert-butyl-5-isocyano-1H-pyrazole

4-tert-butyl-5-isocyano-1H-pyrazole (PubChem CID 58477478) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 4-tert-butyl-5-isocyano-1H-pyrazole.

Molecular Properties

Compound Name4-tert-butyl-5-isocyano-1H-pyrazole
PubChem CID58477478
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name4-tert-butyl-5-isocyano-1H-pyrazole
SMILES[C-]#[N+]c1[nH]ncc1C(C)(C)C
InChIInChI=1S/C8H11N3/c1-8(2,3)6-5-10-11-7(6)9-4/h5H,1-3H3,(H,10,11)
InChIKeyLIPCUPPFWKCLBD-UHFFFAOYSA-N
XLogP2.26
TPSA33.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-isocyano-1H-pyrazole?
The IUPAC name of 4-tert-butyl-5-isocyano-1H-pyrazole (CID 58477478) is 4-tert-butyl-5-isocyano-1H-pyrazole.
What is the SMILES notation for 4-tert-butyl-5-isocyano-1H-pyrazole?
The canonical SMILES for 4-tert-butyl-5-isocyano-1H-pyrazole is [C-]#[N+]c1[nH]ncc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-isocyano-1H-pyrazole?
The InChIKey is LIPCUPPFWKCLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-8(2,3)6-5-10-11-7(6)9-4/h5H,1-3H3,(H,10,11).
What are the key properties of 4-tert-butyl-5-isocyano-1H-pyrazole?
4-tert-butyl-5-isocyano-1H-pyrazole has a molecular weight of 149.20 g/mol, XLogP of 2.26, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-isocyano-1H-pyrazole is sourced from PubChem (CID 58477478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).