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

C27H34Cl3N5O3 — CID 74767444

IUPAC1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2CCNCC2)nn1-c1ccccc1.Cl
InChIInChI=1S/C27H33Cl2N5O3.ClH/c1-18-25(32-27(35)31-24-16-23(29)22(28)15-20(24)7-6-14-36-2)34(21-8-4-3-5-9-21)33-26(18)37-17-19-10-12-30-13-11-19;/h3-5,8-9,15-16,19,30H,6-7,10-14,17H2,1-2H3,(H2,31,32,35);1H
InChIKeyRBYVDWWQWVLGHN-UHFFFAOYSA-N
MW582.96 g/mol
LogP6.51
Rot. Bonds10

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

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride (PubChem CID 74767444) 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-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride
PubChem CID74767444
Molecular FormulaC27H34Cl3N5O3
Molecular Weight582.96 g/mol
Exact Mass581.17
IUPAC Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2CCNCC2)nn1-c1ccccc1.Cl
InChIInChI=1S/C27H33Cl2N5O3.ClH/c1-18-25(32-27(35)31-24-16-23(29)22(28)15-20(24)7-6-14-36-2)34(21-8-4-3-5-9-21)33-26(18)37-17-19-10-12-30-13-11-19;/h3-5,8-9,15-16,19,30H,6-7,10-14,17H2,1-2H3,(H2,31,32,35);1H
InChIKeyRBYVDWWQWVLGHN-UHFFFAOYSA-N
XLogP6.51
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.96
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride?
The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride (CID 74767444) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)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-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride?
The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCC2CCNCC2)nn1-c1ccccc1.Cl.
What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride?
The InChIKey is RBYVDWWQWVLGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N5O3.ClH/c1-18-25(32-27(35)31-24-16-23(29)22(28)15-20(24)7-6-14-36-2)34(21-8-4-3-5-9-21)33-26(18)37-17-19-10-12-30-13-11-19;/h3-5,8-9,15-16,19,30H,6-7,10-14,17H2,1-2H3,(H2,31,32,35);1H.
What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride?
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(piperidin-4-ylmethoxy)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-(piperidin-4-ylmethoxy)pyrazol-5-yl]urea;hydrochloride is sourced from PubChem (CID 74767444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).