2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile

C19H18N4O2 — CID 71007775

IUPAC2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile
SMILESN#CCc1cccc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)c1
InChIInChI=1S/C19H18N4O2/c20-8-4-13-2-1-3-14(12-13)18-17-16(22-23-18)5-9-21-19(17)25-15-6-10-24-11-7-15/h1-3,5,9,12,15H,4,6-7,10-11H2,(H,22,23)
InChIKeyAIMAQYTWZKKMLR-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.25
Rot. Bonds4

About 2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile

2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile (PubChem CID 71007775) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile
PubChem CID71007775
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile
SMILESN#CCc1cccc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)c1
InChIInChI=1S/C19H18N4O2/c20-8-4-13-2-1-3-14(12-13)18-17-16(22-23-18)5-9-21-19(17)25-15-6-10-24-11-7-15/h1-3,5,9,12,15H,4,6-7,10-11H2,(H,22,23)
InChIKeyAIMAQYTWZKKMLR-UHFFFAOYSA-N
XLogP3.25
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile (CID 71007775) is 2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile is N#CCc1cccc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)c1.
What is the InChIKey of 2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile?
The InChIKey is AIMAQYTWZKKMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c20-8-4-13-2-1-3-14(12-13)18-17-16(22-23-18)5-9-21-19(17)25-15-6-10-24-11-7-15/h1-3,5,9,12,15H,4,6-7,10-11H2,(H,22,23).
What are the key properties of 2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile?
2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile has a molecular weight of 334.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(oxan-4-yloxy)-1H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]acetonitrile is sourced from PubChem (CID 71007775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).