1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide

C31H35Cl2N5O4 — CID 169147961

About 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide

1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide (PubChem CID 169147961) has the molecular formula C31H35Cl2N5O4 and a molecular weight of 612.56 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide
• PubChem CID: 169147961
• Molecular Formula: C31H35Cl2N5O4
• Molecular Weight: 612.56 g/mol
• Exact Mass: 611.21
• IUPAC Name: 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide
• SMILES: CC(C)OC1(C(N)=O)CCN(c2cc(OCC(C)(C)O)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)CC1
• InChI: InChI=1S/C31H35Cl2N5O4/c1-19(2)42-31(29(34)39)13-15-37(16-14-31)25-17-24(41-18-30(3,4)40)35-28-26(20-9-11-21(32)12-10-20)27(36-38(25)28)22-7-5-6-8-23(22)33/h5-12,17,19,40H,13-16,18H2,1-4H3,(H2,34,39)
• InChIKey: OGQTXIPIYSPEBC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 115.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide?

The IUPAC name of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide (CID 169147961) is 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide.

What is the SMILES notation for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide?

The canonical SMILES for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide is CC(C)OC1(C(N)=O)CCN(c2cc(OCC(C)(C)O)nc3c(-c4ccc(Cl)cc4)c(-c4ccccc4Cl)nn23)CC1.

What is the InChIKey of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide?

The InChIKey is OGQTXIPIYSPEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N5O4/c1-19(2)42-31(29(34)39)13-15-37(16-14-31)25-17-24(41-18-30(3,4)40)35-28-26(20-9-11-21(32)12-10-20)27(36-38(25)28)22-7-5-6-8-23(22)33/h5-12,17,19,40H,13-16,18H2,1-4H3,(H2,34,39).

What are the key properties of 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide?

1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide has a molecular weight of 612.56 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-4-propan-2-yloxypiperidine-4-carboxamide is sourced from PubChem (CID 169147961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).