1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea

C31H38Cl2N6O3 — CID 22293631

About 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea

1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea (PubChem CID 22293631) has the molecular formula C31H38Cl2N6O3 and a molecular weight of 613.59 g/mol. Its IUPAC name is 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea.

Molecular Properties

• Compound Name: 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea
• PubChem CID: 22293631
• Molecular Formula: C31H38Cl2N6O3
• Molecular Weight: 613.59 g/mol
• Exact Mass: 612.24
• IUPAC Name: 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea
• SMILES: CNC(=O)N(c1cccc(Cl)c1)C1CCN(CC(O)Cn2nc(-c3ccc(Cl)c(C)c3)c3c2CCN(C(C)=O)C3)CC1
• InChI: InChI=1S/C31H38Cl2N6O3/c1-20-15-22(7-8-28(20)33)30-27-19-37(21(2)40)14-11-29(27)38(35-30)18-26(41)17-36-12-9-24(10-13-36)39(31(42)34-3)25-6-4-5-23(32)16-25/h4-8,15-16,24,26,41H,9-14,17-19H2,1-3H3,(H,34,42)
• InChIKey: FRNIJYHOZFENJQ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 93.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea?

The IUPAC name of 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea (CID 22293631) is 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea.

What is the SMILES notation for 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea?

The canonical SMILES for 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea is CNC(=O)N(c1cccc(Cl)c1)C1CCN(CC(O)Cn2nc(-c3ccc(Cl)c(C)c3)c3c2CCN(C(C)=O)C3)CC1.

What is the InChIKey of 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea?

The InChIKey is FRNIJYHOZFENJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N6O3/c1-20-15-22(7-8-28(20)33)30-27-19-37(21(2)40)14-11-29(27)38(35-30)18-26(41)17-36-12-9-24(10-13-36)39(31(42)34-3)25-6-4-5-23(32)16-25/h4-8,15-16,24,26,41H,9-14,17-19H2,1-3H3,(H,34,42).

What are the key properties of 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea?

1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea has a molecular weight of 613.59 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[5-acetyl-3-(4-chloro-3-methylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperidin-4-yl]-1-(3-chlorophenyl)-3-methylurea is sourced from PubChem (CID 22293631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).