7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one

C22H22ClN5O — CID 118730681

About 7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one

7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 118730681) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

• Compound Name: 7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one
• PubChem CID: 118730681
• Molecular Formula: C22H22ClN5O
• Molecular Weight: 407.91 g/mol
• Exact Mass: 407.15
• IUPAC Name: 7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one
• SMILES: Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)C3)cc2)cn1
• InChI: InChI=1S/C22H22ClN5O/c1-27-13-17(10-26-27)15-2-4-16(5-3-15)18-11-24-12-19(23)20(18)28-9-7-22(14-28)6-8-25-21(22)29/h2-5,10-13H,6-9,14H2,1H3,(H,25,29)
• InChIKey: UTVAXXRKAZTNHW-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.91
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one?

The IUPAC name of 7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 118730681) is 7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one.

What is the SMILES notation for 7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one?

The canonical SMILES for 7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one is Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)C3)cc2)cn1.

What is the InChIKey of 7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one?

The InChIKey is UTVAXXRKAZTNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-27-13-17(10-26-27)15-2-4-16(5-3-15)18-11-24-12-19(23)20(18)28-9-7-22(14-28)6-8-25-21(22)29/h2-5,10-13H,6-9,14H2,1H3,(H,25,29).

What are the key properties of 7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one?

7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 407.91 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 118730681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).