(E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide

C21H21N5O — CID 155215571

About (E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide

(E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide (PubChem CID 155215571) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is (E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide
• PubChem CID: 155215571
• Molecular Formula: C21H21N5O
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.17
• IUPAC Name: (E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide
• SMILES: C=C1C=CC(c2c(-c3cccc(C)n3)nn3c2CCC3)=C(/C=C/C(N)=O)N1
• InChI: InChI=1S/C21H21N5O/c1-13-5-3-6-17(24-13)21-20(18-7-4-12-26(18)25-21)15-9-8-14(2)23-16(15)10-11-19(22)27/h3,5-6,8-11,23H,2,4,7,12H2,1H3,(H2,22,27)/b11-10+
• InChIKey: DWNQFQMOZBDMPM-ZHACJKMWSA-N
• XLogP: 2.63
• TPSA: 85.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide (CID 155215571) is (E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide is C=C1C=CC(c2c(-c3cccc(C)n3)nn3c2CCC3)=C(/C=C/C(N)=O)N1.

What is the InChIKey of (E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide?

The InChIKey is DWNQFQMOZBDMPM-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H21N5O/c1-13-5-3-6-17(24-13)21-20(18-7-4-12-26(18)25-21)15-9-8-14(2)23-16(15)10-11-19(22)27/h3,5-6,8-11,23H,2,4,7,12H2,1H3,(H2,22,27)/b11-10+.

What are the key properties of (E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide?

(E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide has a molecular weight of 359.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[6-methylidene-3-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-pyridin-2-yl]prop-2-enamide is sourced from PubChem (CID 155215571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).