1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine

C14H15FN4 — CID 59548698

IUPAC1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(F)cc2)nn(C(C)(C)C)c1N
InChIInChI=1S/C14H15FN4/c1-14(2,3)19-13(16)12(17-4)11(18-19)9-5-7-10(15)8-6-9/h5-8H,16H2,1-3H3
InChIKeyDHEWIOMDYFAECE-UHFFFAOYSA-N
MW258.30 g/mol
LogP3.58
Rot. Bonds1

About 1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine

1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine (PubChem CID 59548698) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine
PubChem CID59548698
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine
SMILES[C-]#[N+]c1c(-c2ccc(F)cc2)nn(C(C)(C)C)c1N
InChIInChI=1S/C14H15FN4/c1-14(2,3)19-13(16)12(17-4)11(18-19)9-5-7-10(15)8-6-9/h5-8H,16H2,1-3H3
InChIKeyDHEWIOMDYFAECE-UHFFFAOYSA-N
XLogP3.58
TPSA48.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine?
The IUPAC name of 1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine (CID 59548698) is 1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine.
What is the SMILES notation for 1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine?
The canonical SMILES for 1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine is [C-]#[N+]c1c(-c2ccc(F)cc2)nn(C(C)(C)C)c1N.
What is the InChIKey of 1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine?
The InChIKey is DHEWIOMDYFAECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-14(2,3)19-13(16)12(17-4)11(18-19)9-5-7-10(15)8-6-9/h5-8H,16H2,1-3H3.
What are the key properties of 1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine?
1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine has a molecular weight of 258.30 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-fluorophenyl)-4-isocyanopyrazol-5-amine is sourced from PubChem (CID 59548698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).