1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C23H22N6O2 — CID 177023677

About 1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 177023677) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 177023677
• Molecular Formula: C23H22N6O2
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.18
• IUPAC Name: 1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2-c2cnn(C)c2)C1
• InChI: InChI=1S/C23H22N6O2/c1-3-20(31)29-9-8-14(13-29)22-21(15-11-24-28(2)12-15)17-10-18(26-27-23(17)25-22)16-6-4-5-7-19(16)30/h3-7,10-12,14,30H,1,8-9,13H2,2H3,(H,25,27)/t14-/m1/s1
• InChIKey: ZDEONSBYVXFGEB-CQSZACIVSA-N
• XLogP: 3.23
• TPSA: 99.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 177023677) is 1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](c2[nH]c3nnc(-c4ccccc4O)cc3c2-c2cnn(C)c2)C1.

What is the InChIKey of 1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is ZDEONSBYVXFGEB-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22N6O2/c1-3-20(31)29-9-8-14(13-29)22-21(15-11-24-28(2)12-15)17-10-18(26-27-23(17)25-22)16-6-4-5-7-19(16)30/h3-7,10-12,14,30H,1,8-9,13H2,2H3,(H,25,27)/t14-/m1/s1.

What are the key properties of 1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 414.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[3-(2-hydroxyphenyl)-5-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 177023677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).