5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C10H13F3N4 — CID 139697500

IUPAC5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)Cn1nc(C(F)(F)F)c(C#N)c1N
InChIInChI=1S/C10H13F3N4/c1-9(2,3)5-17-8(15)6(4-14)7(16-17)10(11,12)13/h5,15H2,1-3H3
InChIKeyDRBYKXVSYVZWIA-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.40
Rot. Bonds1

About 5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 139697500) has the molecular formula C10H13F3N4 and a molecular weight of 246.24 g/mol. Its IUPAC name is 5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID139697500
Molecular FormulaC10H13F3N4
Molecular Weight246.24 g/mol
Exact Mass246.11
IUPAC Name5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)Cn1nc(C(F)(F)F)c(C#N)c1N
InChIInChI=1S/C10H13F3N4/c1-9(2,3)5-17-8(15)6(4-14)7(16-17)10(11,12)13/h5,15H2,1-3H3
InChIKeyDRBYKXVSYVZWIA-UHFFFAOYSA-N
XLogP2.40
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(4-methylpiperazino)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 3796126
5-amino-1,3-dimethyl-1H-pyrazole-4-carbonitrile
CID 219870
3-amino-1,5-dimethyl-1H-pyrazole-4-carbonitrile
CID 22222305
1,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
CID 33783361
3-Amino-1-methylpyrazole-4,5-dicarbonitrile
CID 5231924
5-Amino-1-methylpyrazole-3,4-dicarbonitrile
CID 21724028
5-Amino-1-cyclohexyl-3-methyl-1H-pyrazole-4-carbonitrile
CID 799242
5-hydrazinyl-1,3-dimethyl-1H-pyrazole-4-carbonitrile
CID 63758871
5-Amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 18993710
5-Amino-1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 19432753
5-Amino-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonitrile
CID 22079581
5-Amino-1-cyclohexyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 67717841

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 139697500) is 5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is CC(C)(C)Cn1nc(C(F)(F)F)c(C#N)c1N.
What is the InChIKey of 5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is DRBYKXVSYVZWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4/c1-9(2,3)5-17-8(15)6(4-14)7(16-17)10(11,12)13/h5,15H2,1-3H3.
What are the key properties of 5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 246.24 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,2-dimethylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 139697500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).