2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C23H20ClN9O2S — CID 137049567

About 2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049567) has the molecular formula C23H20ClN9O2S and a molecular weight of 521.99 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• PubChem CID: 137049567
• Molecular Formula: C23H20ClN9O2S
• Molecular Weight: 521.99 g/mol
• Exact Mass: 521.11
• IUPAC Name: 2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
• SMILES: Cc1c(C(=O)N2CCN(c3nc(-c4ccnc(Cl)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
• InChI: InChI=1S/C23H20ClN9O2S/c1-14-16(12-26-33(14)22-28-20(34)18-3-2-6-32(18)29-22)21(35)30-7-9-31(10-8-30)23-27-17(13-36-23)15-4-5-25-19(24)11-15/h2-6,11-13H,7-10H2,1H3,(H,28,29,34)
• InChIKey: JHQWJBGVKVGDEC-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 117.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.99
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The IUPAC name of 2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049567) is 2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

What is the SMILES notation for 2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The canonical SMILES for 2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(c3nc(-c4ccnc(Cl)c4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.

What is the InChIKey of 2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

The InChIKey is JHQWJBGVKVGDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN9O2S/c1-14-16(12-26-33(14)22-28-20(34)18-3-2-6-32(18)29-22)21(35)30-7-9-31(10-8-30)23-27-17(13-36-23)15-4-5-25-19(24)11-15/h2-6,11-13H,7-10H2,1H3,(H,28,29,34).

What are the key properties of 2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?

2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 521.99 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).