5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile

C17H19F3N4 — CID 166820648

IUPAC5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile
SMILESCC(C)c1ccc(-c2nn(C(C)(C)C(F)(F)F)c(N)c2C#N)cc1
InChIInChI=1S/C17H19F3N4/c1-10(2)11-5-7-12(8-6-11)14-13(9-21)15(22)24(23-14)16(3,4)17(18,19)20/h5-8,10H,22H2,1-4H3
InChIKeyIWNSQFCWGIVAJS-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.42
Rot. Bonds3

About 5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile

5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile (PubChem CID 166820648) has the molecular formula C17H19F3N4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile
PubChem CID166820648
Molecular FormulaC17H19F3N4
Molecular Weight336.36 g/mol
Exact Mass336.16
IUPAC Name5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile
SMILESCC(C)c1ccc(-c2nn(C(C)(C)C(F)(F)F)c(N)c2C#N)cc1
InChIInChI=1S/C17H19F3N4/c1-10(2)11-5-7-12(8-6-11)14-13(9-21)15(22)24(23-14)16(3,4)17(18,19)20/h5-8,10H,22H2,1-4H3
InChIKeyIWNSQFCWGIVAJS-UHFFFAOYSA-N
XLogP4.42
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 24902916
2-[4-[5-amino-4-cyano-1-(1,1,1-trifluoropropan-2-yl)pyrazol-3-yl]phenyl]propanoic acid
CID 162485531
5-amino-1-(1-bromo-1,1-difluoropropan-2-yl)-3-(4-bromophenyl)pyrazole-4-carbonitrile
CID 162485697
3-ethyl-5-(4-propan-2-ylphenyl)imidazol-4-amine
CID 62016973
2-amino-6-(4-chlorophenyl)-5-methyl-4-(4-propan-2-ylphenyl)pyridine-3-carbonitrile
CID 3313314
5-amino-1-(2-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22309941
5-amino-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22309951
5-amino-3-(4-bromophenyl)-1-(1-hydroxypropan-2-yl)pyrazole-4-carbonitrile
CID 129248353
5-amino-3-(4-bromophenyl)-1-[1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile
CID 129248126
6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
CID 135518077
1,5-diamino-3-phenylpyrazole-4-carbonitrile
CID 174641016
5-amino-1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22309905

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile (CID 166820648) is 5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile is CC(C)c1ccc(-c2nn(C(C)(C)C(F)(F)F)c(N)c2C#N)cc1.
What is the InChIKey of 5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile?
The InChIKey is IWNSQFCWGIVAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4/c1-10(2)11-5-7-12(8-6-11)14-13(9-21)15(22)24(23-14)16(3,4)17(18,19)20/h5-8,10H,22H2,1-4H3.
What are the key properties of 5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile?
5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile has a molecular weight of 336.36 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-propan-2-ylphenyl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 166820648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).