[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone

C17H17N5O2 — CID 46994987

About [3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone

[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 46994987) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is [3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

• Compound Name: [3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone
• PubChem CID: 46994987
• Molecular Formula: C17H17N5O2
• Molecular Weight: 323.36 g/mol
• Exact Mass: 323.14
• IUPAC Name: [3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone
• SMILES: O=C(c1ccn[nH]1)N1CCc2[nH]nc(COc3ccccc3)c2C1
• InChI: InChI=1S/C17H17N5O2/c23-17(15-6-8-18-19-15)22-9-7-14-13(10-22)16(21-20-14)11-24-12-4-2-1-3-5-12/h1-6,8H,7,9-11H2,(H,18,19)(H,20,21)
• InChIKey: SHCHFJNBAFENNN-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.36
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone?

The IUPAC name of [3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone (CID 46994987) is [3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone.

What is the SMILES notation for [3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone?

The canonical SMILES for [3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCc2[nH]nc(COc3ccccc3)c2C1.

What is the InChIKey of [3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone?

The InChIKey is SHCHFJNBAFENNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c23-17(15-6-8-18-19-15)22-9-7-14-13(10-22)16(21-20-14)11-24-12-4-2-1-3-5-12/h1-6,8H,7,9-11H2,(H,18,19)(H,20,21).

What are the key properties of [3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone?

[3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 323.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(phenoxymethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 46994987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).