5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile

C12H8F3N7 — CID 142492958

IUPAC5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile
SMILESCC(c1cnc(C(F)(F)F)nc1)n1nc(C#N)c(C#N)c1N
InChIInChI=1S/C12H8F3N7/c1-6(7-4-19-11(20-5-7)12(13,14)15)22-10(18)8(2-16)9(3-17)21-22/h4-6H,18H2,1H3
InChIKeyHCXYJCMKRSMRFQ-UHFFFAOYSA-N
MW307.24 g/mol
LogP1.63
Rot. Bonds2

About 5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile

5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile (PubChem CID 142492958) has the molecular formula C12H8F3N7 and a molecular weight of 307.24 g/mol. Its IUPAC name is 5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile.

Molecular Properties

Compound Name5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile
PubChem CID142492958
Molecular FormulaC12H8F3N7
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile
SMILESCC(c1cnc(C(F)(F)F)nc1)n1nc(C#N)c(C#N)c1N
InChIInChI=1S/C12H8F3N7/c1-6(7-4-19-11(20-5-7)12(13,14)15)22-10(18)8(2-16)9(3-17)21-22/h4-6H,18H2,1H3
InChIKeyHCXYJCMKRSMRFQ-UHFFFAOYSA-N
XLogP1.63
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile?
The IUPAC name of 5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile (CID 142492958) is 5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile.
What is the SMILES notation for 5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile?
The canonical SMILES for 5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile is CC(c1cnc(C(F)(F)F)nc1)n1nc(C#N)c(C#N)c1N.
What is the InChIKey of 5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile?
The InChIKey is HCXYJCMKRSMRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N7/c1-6(7-4-19-11(20-5-7)12(13,14)15)22-10(18)8(2-16)9(3-17)21-22/h4-6H,18H2,1H3.
What are the key properties of 5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile?
5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile has a molecular weight of 307.24 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]pyrazole-3,4-dicarbonitrile is sourced from PubChem (CID 142492958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).