[3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C21H18ClN5O2 — CID 178095431

About [3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 178095431) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is [3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

• Compound Name: [3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• PubChem CID: 178095431
• Molecular Formula: C21H18ClN5O2
• Molecular Weight: 407.86 g/mol
• Exact Mass: 407.11
• IUPAC Name: [3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
• SMILES: O=C(c1c[nH]c2nc(-c3cn[nH]c3)ccc12)N1CCOCC1c1cccc(Cl)c1
• InChI: InChI=1S/C21H18ClN5O2/c22-15-3-1-2-13(8-15)19-12-29-7-6-27(19)21(28)17-11-23-20-16(17)4-5-18(26-20)14-9-24-25-10-14/h1-5,8-11,19H,6-7,12H2,(H,23,26)(H,24,25)
• InChIKey: KCVNJIJGADEMQP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.86
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The IUPAC name of [3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 178095431) is [3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

What is the SMILES notation for [3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The canonical SMILES for [3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1c[nH]c2nc(-c3cn[nH]c3)ccc12)N1CCOCC1c1cccc(Cl)c1.

What is the InChIKey of [3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

The InChIKey is KCVNJIJGADEMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c22-15-3-1-2-13(8-15)19-12-29-7-6-27(19)21(28)17-11-23-20-16(17)4-5-18(26-20)14-9-24-25-10-14/h1-5,8-11,19H,6-7,12H2,(H,23,26)(H,24,25).

What are the key properties of [3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?

[3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 407.86 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 178095431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).