1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile

C13H18F3N5 — CID 63756981

IUPAC1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC2CCN(CC(F)(F)F)C2)c1C#N
InChIInChI=1S/C13H18F3N5/c1-9-11(5-17)12(20(2)19-9)18-6-10-3-4-21(7-10)8-13(14,15)16/h10,18H,3-4,6-8H2,1-2H3
InChIKeyHNMNOPULAZHOEM-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.90
Rot. Bonds4

About 1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile

1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile (PubChem CID 63756981) has the molecular formula C13H18F3N5 and a molecular weight of 301.32 g/mol. Its IUPAC name is 1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile
PubChem CID63756981
Molecular FormulaC13H18F3N5
Molecular Weight301.32 g/mol
Exact Mass301.15
IUPAC Name1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile
SMILESCc1nn(C)c(NCC2CCN(CC(F)(F)F)C2)c1C#N
InChIInChI=1S/C13H18F3N5/c1-9-11(5-17)12(20(2)19-9)18-6-10-3-4-21(7-10)8-13(14,15)16/h10,18H,3-4,6-8H2,1-2H3
InChIKeyHNMNOPULAZHOEM-UHFFFAOYSA-N
XLogP1.90
TPSA56.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile (CID 63756981) is 1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile is Cc1nn(C)c(NCC2CCN(CC(F)(F)F)C2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile?
The InChIKey is HNMNOPULAZHOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5/c1-9-11(5-17)12(20(2)19-9)18-6-10-3-4-21(7-10)8-13(14,15)16/h10,18H,3-4,6-8H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile?
1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile has a molecular weight of 301.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]pyrazole-4-carbonitrile is sourced from PubChem (CID 63756981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).