1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C10H13F3N4 — CID 139697474

IUPAC1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCNc1c(C#N)c(C(F)(F)F)nn1C(C)(C)C
InChIInChI=1S/C10H13F3N4/c1-9(2,3)17-8(15-4)6(5-14)7(16-17)10(11,12)13/h15H,1-4H3
InChIKeyKXAXZPNEAWRWOR-UHFFFAOYSA-N
MW246.24 g/mol
LogP2.57
Rot. Bonds1

About 1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile

1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 139697474) has the molecular formula C10H13F3N4 and a molecular weight of 246.24 g/mol. Its IUPAC name is 1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID139697474
Molecular FormulaC10H13F3N4
Molecular Weight246.24 g/mol
Exact Mass246.11
IUPAC Name1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCNc1c(C#N)c(C(F)(F)F)nn1C(C)(C)C
InChIInChI=1S/C10H13F3N4/c1-9(2,3)17-8(15-4)6(5-14)7(16-17)10(11,12)13/h15H,1-4H3
InChIKeyKXAXZPNEAWRWOR-UHFFFAOYSA-N
XLogP2.57
TPSA53.64 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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 139697474) is 1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile is CNc1c(C#N)c(C(F)(F)F)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is KXAXZPNEAWRWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N4/c1-9(2,3)17-8(15-4)6(5-14)7(16-17)10(11,12)13/h15H,1-4H3.
What are the key properties of 1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 246.24 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(methylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 139697474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).