1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride

C27H34Cl3N5O3 — CID 74767535

About 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride (PubChem CID 74767535) has the molecular formula C27H34Cl3N5O3 and a molecular weight of 582.96 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride
• PubChem CID: 74767535
• Molecular Formula: C27H34Cl3N5O3
• Molecular Weight: 582.96 g/mol
• Exact Mass: 581.17
• IUPAC Name: 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride
• SMILES: COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@@H]2CCCNC2)nn1-c1ccccc1.Cl
• InChI: InChI=1S/C27H33Cl2N5O3.ClH/c1-18-25(32-27(35)31-24-15-23(29)22(28)14-20(24)9-7-13-36-2)34(21-10-4-3-5-11-21)33-26(18)37-17-19-8-6-12-30-16-19;/h3-5,10-11,14-15,19,30H,6-9,12-13,16-17H2,1-2H3,(H2,31,32,35);1H/t19-;/m1./s1
• InChIKey: LBCJMSQNDQTIOF-FSRHSHDFSA-N
• XLogP: 6.51
• TPSA: 89.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.96
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride?

The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride (CID 74767535) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride.

What is the SMILES notation for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride?

The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OC[C@@H]2CCCNC2)nn1-c1ccccc1.Cl.

What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride?

The InChIKey is LBCJMSQNDQTIOF-FSRHSHDFSA-N. The full InChI is InChI=1S/C27H33Cl2N5O3.ClH/c1-18-25(32-27(35)31-24-15-23(29)22(28)14-20(24)9-7-13-36-2)34(21-10-4-3-5-11-21)33-26(18)37-17-19-8-6-12-30-16-19;/h3-5,10-11,14-15,19,30H,6-9,12-13,16-17H2,1-2H3,(H2,31,32,35);1H/t19-;/m1./s1.

What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride?

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride has a molecular weight of 582.96 g/mol, XLogP of 6.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-[[(3R)-piperidin-3-yl]methoxy]pyrazol-5-yl]urea;hydrochloride is sourced from PubChem (CID 74767535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).