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

C27H33Cl3FN5O3 — CID 74767531

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

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea;hydrochloride (PubChem CID 74767531) has the molecular formula C27H33Cl3FN5O3 and a molecular weight of 600.95 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea;hydrochloride.

Molecular Properties

• Compound Name: 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea;hydrochloride
• PubChem CID: 74767531
• Molecular Formula: C27H33Cl3FN5O3
• Molecular Weight: 600.95 g/mol
• Exact Mass: 599.16
• IUPAC Name: 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea;hydrochloride
• SMILES: COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2(F)CCNCC2)nn1-c1ccccc1.Cl
• InChI: InChI=1S/C27H32Cl2FN5O3.ClH/c1-18-24(33-26(36)32-23-16-22(29)21(28)15-19(23)7-6-14-37-2)35(20-8-4-3-5-9-20)34-25(18)38-17-27(30)10-12-31-13-11-27;/h3-5,8-9,15-16,31H,6-7,10-14,17H2,1-2H3,(H2,32,33,36);1H
• InChIKey: DNVLWQKWOVJMHX-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 89.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.95
LogP ≤ 5	6.60
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-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea;hydrochloride?

The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea;hydrochloride (CID 74767531) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea;hydrochloride.

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

The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea;hydrochloride is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2(F)CCNCC2)nn1-c1ccccc1.Cl.

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

The InChIKey is DNVLWQKWOVJMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2FN5O3.ClH/c1-18-24(33-26(36)32-23-16-22(29)21(28)15-19(23)7-6-14-37-2)35(20-8-4-3-5-9-20)34-25(18)38-17-27(30)10-12-31-13-11-27;/h3-5,8-9,15-16,31H,6-7,10-14,17H2,1-2H3,(H2,32,33,36);1H.

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

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea;hydrochloride has a molecular weight of 600.95 g/mol, XLogP of 6.60, 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-[3-[(4-fluoropiperidin-4-yl)methoxy]-4-methyl-1-phenylpyrazol-5-yl]urea;hydrochloride is sourced from PubChem (CID 74767531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).