3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

C17H22N4O — CID 136562559

IUPAC3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESc1cc(CC2CCN(Cc3n[nH]c4c3COCC4)C2)ccn1
InChIInChI=1S/C17H22N4O/c1-5-18-6-2-13(1)9-14-3-7-21(10-14)11-17-15-12-22-8-4-16(15)19-20-17/h1-2,5-6,14H,3-4,7-12H2,(H,19,20)
InChIKeyGLIMZIUIOFXWBC-UHFFFAOYSA-N
MW298.39 g/mol
LogP1.94
Rot. Bonds4

About 3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole

3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (PubChem CID 136562559) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.

Molecular Properties

Compound Name3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
PubChem CID136562559
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
SMILESc1cc(CC2CCN(Cc3n[nH]c4c3COCC4)C2)ccn1
InChIInChI=1S/C17H22N4O/c1-5-18-6-2-13(1)9-14-3-7-21(10-14)11-17-15-12-22-8-4-16(15)19-20-17/h1-2,5-6,14H,3-4,7-12H2,(H,19,20)
InChIKeyGLIMZIUIOFXWBC-UHFFFAOYSA-N
XLogP1.94
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The IUPAC name of 3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole (CID 136562559) is 3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole.
What is the SMILES notation for 3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The canonical SMILES for 3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is c1cc(CC2CCN(Cc3n[nH]c4c3COCC4)C2)ccn1.
What is the InChIKey of 3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
The InChIKey is GLIMZIUIOFXWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-5-18-6-2-13(1)9-14-3-7-21(10-14)11-17-15-12-22-8-4-16(15)19-20-17/h1-2,5-6,14H,3-4,7-12H2,(H,19,20).
What are the key properties of 3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole?
3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole has a molecular weight of 298.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methyl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole is sourced from PubChem (CID 136562559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).