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

C15H16ClFN4 — CID 71606262

IUPAC5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(Cc2ccc(F)c(Cl)c2)c(C#N)c1N
InChIInChI=1S/C15H16ClFN4/c1-15(2,3)21-14(19)10(8-18)13(20-21)7-9-4-5-12(17)11(16)6-9/h4-6H,7,19H2,1-3H3
InChIKeyJYARWWSPHMUHAN-UHFFFAOYSA-N
MW306.77 g/mol
LogP3.48
Rot. Bonds2

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

5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile (PubChem CID 71606262) has the molecular formula C15H16ClFN4 and a molecular weight of 306.77 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile
PubChem CID71606262
Molecular FormulaC15H16ClFN4
Molecular Weight306.77 g/mol
Exact Mass306.10
IUPAC Name5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(Cc2ccc(F)c(Cl)c2)c(C#N)c1N
InChIInChI=1S/C15H16ClFN4/c1-15(2,3)21-14(19)10(8-18)13(20-21)7-9-4-5-12(17)11(16)6-9/h4-6H,7,19H2,1-3H3
InChIKeyJYARWWSPHMUHAN-UHFFFAOYSA-N
XLogP3.48
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-tert-butyl-3-[(3-chloro-2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 71606095
5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile
CID 100762129
5-amino-3-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrazole-4-carbonitrile
CID 100763866
5-amino-1-[(2-chlorophenyl)methyl]-3-[(4-chlorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764287
5-amino-1-[(4-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100764522
5-amino-1-ethyl-3-[(3-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 100762004
2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile
CID 103041867
5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 133190163
5-amino-1-[(3,4-dichlorophenyl)methyl]-3-propylpyrazole-4-carbonitrile
CID 100765984
5-amino-1-tert-butylpyrazole-3,4-dicarbonitrile
CID 15389840
5-amino-1-benzyl-3-[(4-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100764085
5-amino-1,3-bis[(3-methylphenyl)methyl]pyrazole-4-carbonitrile
CID 100765635

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile (CID 71606262) is 5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile is CC(C)(C)n1nc(Cc2ccc(F)c(Cl)c2)c(C#N)c1N.
What is the InChIKey of 5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile?
The InChIKey is JYARWWSPHMUHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4/c1-15(2,3)21-14(19)10(8-18)13(20-21)7-9-4-5-12(17)11(16)6-9/h4-6H,7,19H2,1-3H3.
What are the key properties of 5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile?
5-amino-1-tert-butyl-3-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile has a molecular weight of 306.77 g/mol, XLogP of 3.48, 2 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-[(3-chloro-4-fluorophenyl)methyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 71606262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).