5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole

C18H19F2N5S — CID 56738952

IUPAC5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole
SMILESCC(C)c1nnsc1CN1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C18H19F2N5S/c1-10(2)17-16(26-24-23-17)9-25-6-5-15-12(8-25)18(22-21-15)11-3-4-13(19)14(20)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeyJRNAIJGDGYETDJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.89
Rot. Bonds4

About 5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole

5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole (PubChem CID 56738952) has the molecular formula C18H19F2N5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole.

Molecular Properties

Compound Name5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole
PubChem CID56738952
Molecular FormulaC18H19F2N5S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole
SMILESCC(C)c1nnsc1CN1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C18H19F2N5S/c1-10(2)17-16(26-24-23-17)9-25-6-5-15-12(8-25)18(22-21-15)11-3-4-13(19)14(20)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,21,22)
InChIKeyJRNAIJGDGYETDJ-UHFFFAOYSA-N
XLogP3.89
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole?
The IUPAC name of 5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole (CID 56738952) is 5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole.
What is the SMILES notation for 5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole?
The canonical SMILES for 5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole is CC(C)c1nnsc1CN1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1.
What is the InChIKey of 5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole?
The InChIKey is JRNAIJGDGYETDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5S/c1-10(2)17-16(26-24-23-17)9-25-6-5-15-12(8-25)18(22-21-15)11-3-4-13(19)14(20)7-11/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,21,22).
What are the key properties of 5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole?
5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole has a molecular weight of 375.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methyl]-4-propan-2-ylthiadiazole is sourced from PubChem (CID 56738952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).