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

C22H17Cl2N9O2 — CID 118540157

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

1-[2-chloro-7-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (PubChem CID 118540157) has the molecular formula C22H17Cl2N9O2 and a molecular weight of 510.35 g/mol. Its IUPAC name is 1-[2-chloro-7-[methoxy(phenyl)methyl]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-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• PubChem CID: 118540157
• Molecular Formula: C22H17Cl2N9O2
• Molecular Weight: 510.35 g/mol
• Exact Mass: 509.09
• IUPAC Name: 1-[2-chloro-7-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea
• SMILES: COC(c1ccccc1)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C22H17Cl2N9O2/c1-35-20(13-5-3-2-4-6-13)19-16(12-25-18-10-17(24)31-32(18)19)30-22(34)29-14-9-15(23)21(26-11-14)33-27-7-8-28-33/h2-12,20H,1H3,(H2,29,30,34)
• InChIKey: MLXJOWAWXIEQKD-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 124.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.35
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[methoxy(phenyl)methyl]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-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea (CID 118540157) is 1-[2-chloro-7-[methoxy(phenyl)methyl]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-[methoxy(phenyl)methyl]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-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is COC(c1ccccc1)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.

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

The InChIKey is MLXJOWAWXIEQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N9O2/c1-35-20(13-5-3-2-4-6-13)19-16(12-25-18-10-17(24)31-32(18)19)30-22(34)29-14-9-15(23)21(26-11-14)33-27-7-8-28-33/h2-12,20H,1H3,(H2,29,30,34).

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

1-[2-chloro-7-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea has a molecular weight of 510.35 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-7-[methoxy(phenyl)methyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]urea is sourced from PubChem (CID 118540157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).