5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile

C14H15FN4 — CID 2737642

IUPAC5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(-c2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C14H15FN4/c1-14(2,3)19-13(17)11(8-16)12(18-19)9-4-6-10(15)7-5-9/h4-7H,17H2,1-3H3
InChIKeyVSMJGUHIVXQFGB-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.90
Rot. Bonds1

About 5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile

5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile (PubChem CID 2737642) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile
PubChem CID2737642
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(-c2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C14H15FN4/c1-14(2,3)19-13(17)11(8-16)12(18-19)9-4-6-10(15)7-5-9/h4-7H,17H2,1-3H3
InChIKeyVSMJGUHIVXQFGB-UHFFFAOYSA-N
XLogP2.90
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile (CID 2737642) is 5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile is CC(C)(C)n1nc(-c2ccc(F)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile?
The InChIKey is VSMJGUHIVXQFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-14(2,3)19-13(17)11(8-16)12(18-19)9-4-6-10(15)7-5-9/h4-7H,17H2,1-3H3.
What are the key properties of 5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile?
5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile has a molecular weight of 258.30 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butyl-3-(4-fluorophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 2737642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).