5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile

C6H6F3N5 — CID 102795610

IUPAC5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCC(F)(F)F)n[nH]c1N
InChIInChI=1S/C6H6F3N5/c7-6(8,9)2-12-5-3(1-10)4(11)13-14-5/h2H2,(H4,11,12,13,14)
InChIKeyMLLFEEQNSRNMQJ-UHFFFAOYSA-N
MW205.14 g/mol
LogP0.84
Rot. Bonds2

About 5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile

5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile (PubChem CID 102795610) has the molecular formula C6H6F3N5 and a molecular weight of 205.14 g/mol. Its IUPAC name is 5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile
PubChem CID102795610
Molecular FormulaC6H6F3N5
Molecular Weight205.14 g/mol
Exact Mass205.06
IUPAC Name5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCC(F)(F)F)n[nH]c1N
InChIInChI=1S/C6H6F3N5/c7-6(8,9)2-12-5-3(1-10)4(11)13-14-5/h2H2,(H4,11,12,13,14)
InChIKeyMLLFEEQNSRNMQJ-UHFFFAOYSA-N
XLogP0.84
TPSA90.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.14
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile (CID 102795610) is 5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile is N#Cc1c(NCC(F)(F)F)n[nH]c1N.
What is the InChIKey of 5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile?
The InChIKey is MLLFEEQNSRNMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N5/c7-6(8,9)2-12-5-3(1-10)4(11)13-14-5/h2H2,(H4,11,12,13,14).
What are the key properties of 5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile?
5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile has a molecular weight of 205.14 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2,2,2-trifluoroethylamino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 102795610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).