5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile

C15H17FN4O — CID 100762898

IUPAC5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile
SMILESCC[C@H](C)n1nc(OCc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C15H17FN4O/c1-3-10(2)20-14(18)13(8-17)15(19-20)21-9-11-4-6-12(16)7-5-11/h4-7,10H,3,9,18H2,1-2H3/t10-/m0/s1
InChIKeyOBXAUWBJINFNGH-JTQLQIEISA-N
MW288.33 g/mol
LogP3.03
Rot. Bonds5

About 5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile

5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile (PubChem CID 100762898) has the molecular formula C15H17FN4O and a molecular weight of 288.33 g/mol. Its IUPAC name is 5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile
PubChem CID100762898
Molecular FormulaC15H17FN4O
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC Name5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile
SMILESCC[C@H](C)n1nc(OCc2ccc(F)cc2)c(C#N)c1N
InChIInChI=1S/C15H17FN4O/c1-3-10(2)20-14(18)13(8-17)15(19-20)21-9-11-4-6-12(16)7-5-11/h4-7,10H,3,9,18H2,1-2H3/t10-/m0/s1
InChIKeyOBXAUWBJINFNGH-JTQLQIEISA-N
XLogP3.03
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile (CID 100762898) is 5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile is CC[C@H](C)n1nc(OCc2ccc(F)cc2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile?
The InChIKey is OBXAUWBJINFNGH-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17FN4O/c1-3-10(2)20-14(18)13(8-17)15(19-20)21-9-11-4-6-12(16)7-5-11/h4-7,10H,3,9,18H2,1-2H3/t10-/m0/s1.
What are the key properties of 5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile?
5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile has a molecular weight of 288.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(2S)-butan-2-yl]-3-[(4-fluorophenyl)methoxy]pyrazole-4-carbonitrile is sourced from PubChem (CID 100762898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).