2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C48H62Cl2N10O6 — CID 167569246

About 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 167569246) has the molecular formula C48H62Cl2N10O6 and a molecular weight of 945.99 g/mol. Its IUPAC name is 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 167569246
• Molecular Formula: C48H62Cl2N10O6
• Molecular Weight: 945.99 g/mol
• Exact Mass: 944.42
• IUPAC Name: 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.O=c1c(CCC2CCOCC2)c(C2CCNCC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1
• InChI: InChI=1S/C26H34ClN5O4.C22H28ClN5O2/c1-16(2)36-26(34)31-11-7-18(8-12-31)23-20(5-3-17-9-13-35-14-10-17)24(33)32(30-23)25-28-21-6-4-19(27)15-22(21)29-25;23-16-2-4-18-19(13-16)26-22(25-18)28-21(29)17(3-1-14-7-11-30-12-8-14)20(27-28)15-5-9-24-10-6-15/h4,6,15-18,30H,3,5,7-14H2,1-2H3,(H,28,29);2,4,13-15,24,27H,1,3,5-12H2,(H,25,26)
• InChIKey: HMCRNGCBKYCHRR-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 192.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.99
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 167569246) is 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.O=c1c(CCC2CCOCC2)c(C2CCNCC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1.

What is the InChIKey of 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is HMCRNGCBKYCHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4.C22H28ClN5O2/c1-16(2)36-26(34)31-11-7-18(8-12-31)23-20(5-3-17-9-13-35-14-10-17)24(33)32(30-23)25-28-21-6-4-19(27)15-22(21)29-25;23-16-2-4-18-19(13-16)26-22(25-18)28-21(29)17(3-1-14-7-11-30-12-8-14)20(27-28)15-5-9-24-10-6-15/h4,6,15-18,30H,3,5,7-14H2,1-2H3,(H,28,29);2,4,13-15,24,27H,1,3,5-12H2,(H,25,26).

What are the key properties of 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 945.99 g/mol, XLogP of 8.30, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167569246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).