3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole

C13H18F2N6 — CID 138055712

IUPAC3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCN(Cc3cnn(CC(F)F)c3)C2)n[nH]1
InChIInChI=1S/C13H18F2N6/c1-9-17-13(19-18-9)11-2-3-20(7-11)5-10-4-16-21(6-10)8-12(14)15/h4,6,11-12H,2-3,5,7-8H2,1H3,(H,17,18,19)
InChIKeyOZCAMWNCUNAMEM-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.56
Rot. Bonds5

About 3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole

3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole (PubChem CID 138055712) has the molecular formula C13H18F2N6 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole
PubChem CID138055712
Molecular FormulaC13H18F2N6
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole
SMILESCc1nc(C2CCN(Cc3cnn(CC(F)F)c3)C2)n[nH]1
InChIInChI=1S/C13H18F2N6/c1-9-17-13(19-18-9)11-2-3-20(7-11)5-10-4-16-21(6-10)8-12(14)15/h4,6,11-12H,2-3,5,7-8H2,1H3,(H,17,18,19)
InChIKeyOZCAMWNCUNAMEM-UHFFFAOYSA-N
XLogP1.56
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole?
The IUPAC name of 3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole (CID 138055712) is 3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole is Cc1nc(C2CCN(Cc3cnn(CC(F)F)c3)C2)n[nH]1.
What is the InChIKey of 3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole?
The InChIKey is OZCAMWNCUNAMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N6/c1-9-17-13(19-18-9)11-2-3-20(7-11)5-10-4-16-21(6-10)8-12(14)15/h4,6,11-12H,2-3,5,7-8H2,1H3,(H,17,18,19).
What are the key properties of 3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole?
3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole has a molecular weight of 296.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(2,2-difluoroethyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]-5-methyl-1H-1,2,4-triazole is sourced from PubChem (CID 138055712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).