1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

C19H19Cl2N9O3 — CID 118540111

About 1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea

1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540111) has the molecular formula C19H19Cl2N9O3 and a molecular weight of 492.33 g/mol. Its IUPAC name is 1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• PubChem CID: 118540111
• Molecular Formula: C19H19Cl2N9O3
• Molecular Weight: 492.33 g/mol
• Exact Mass: 491.10
• IUPAC Name: 1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• SMILES: COCCC(OC)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C19H19Cl2N9O3/c1-32-6-3-14(33-2)17-13(10-22-16-8-15(21)28-29(16)17)27-19(31)26-11-7-12(20)18(23-9-11)30-24-4-5-25-30/h4-5,7-10,14H,3,6H2,1-2H3,(H2,26,27,31)
• InChIKey: KLTYBSGWLPBBGH-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 133.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.33
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The IUPAC name of 1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540111) is 1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The canonical SMILES for 1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is COCCC(OC)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.

What is the InChIKey of 1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

The InChIKey is KLTYBSGWLPBBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N9O3/c1-32-6-3-14(33-2)17-13(10-22-16-8-15(21)28-29(16)17)27-19(31)26-11-7-12(20)18(23-9-11)30-24-4-5-25-30/h4-5,7-10,14H,3,6H2,1-2H3,(H2,26,27,31).

What are the key properties of 1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea?

1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 492.33 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-7-(1,3-dimethoxypropyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).