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

C16H13Cl2N9O2 — CID 129072337

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

1-[2-chloro-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 129072337) has the molecular formula C16H13Cl2N9O2 and a molecular weight of 434.25 g/mol. Its IUPAC name is 1-[2-chloro-7-(methoxymethyl)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-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• PubChem CID: 129072337
• Molecular Formula: C16H13Cl2N9O2
• Molecular Weight: 434.25 g/mol
• Exact Mass: 433.06
• IUPAC Name: 1-[2-chloro-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• SMILES: COCc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C16H13Cl2N9O2/c1-29-8-12-11(7-19-14-5-13(18)25-26(12)14)24-16(28)23-9-4-10(17)15(20-6-9)27-21-2-3-22-27/h2-7H,8H2,1H3,(H2,23,24,28)
• InChIKey: IPQYRXKDSURMLJ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 124.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.25
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-(methoxymethyl)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-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 129072337) is 1-[2-chloro-7-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is COCc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.

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

The InChIKey is IPQYRXKDSURMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N9O2/c1-29-8-12-11(7-19-14-5-13(18)25-26(12)14)24-16(28)23-9-4-10(17)15(20-6-9)27-21-2-3-22-27/h2-7H,8H2,1H3,(H2,23,24,28).

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

1-[2-chloro-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 434.25 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 129072337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).