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

C15H17FN4O — CID 100763300

IUPAC5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(OCc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C15H17FN4O/c1-15(2,3)20-13(18)12(8-17)14(19-20)21-9-10-4-6-11(16)7-5-10/h4-7H,9,18H2,1-3H3
InChIKeyZTVOLGHVEXDOFC-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.81
Rot. Bonds3

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

5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile (PubChem CID 100763300) has the molecular formula C15H17FN4O and a molecular weight of 288.33 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile
PubChem CID100763300
Molecular FormulaC15H17FN4O
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC Name5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(OCc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C15H17FN4O/c1-15(2,3)20-13(18)12(8-17)14(19-20)21-9-10-4-6-11(16)7-5-10/h4-7H,9,18H2,1-3H3
InChIKeyZTVOLGHVEXDOFC-UHFFFAOYSA-N
XLogP2.81
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile (CID 100763300) is 5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile is CC(C)(C)n1nc(OCc2ccc(F)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile?
The InChIKey is ZTVOLGHVEXDOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O/c1-15(2,3)20-13(18)12(8-17)14(19-20)21-9-10-4-6-11(16)7-5-10/h4-7H,9,18H2,1-3H3.
What are the key properties of 5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile?
5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile has a molecular weight of 288.33 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butyl-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile is sourced from PubChem (CID 100763300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).