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

C28H36Cl3N5O3 — CID 74767442

IUPAC1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCCC2CCNCC2)nn1-c1ccccc1.Cl
InChIInChI=1S/C28H35Cl2N5O3.ClH/c1-19-26(33-28(36)32-25-18-24(30)23(29)17-21(25)7-6-15-37-2)35(22-8-4-3-5-9-22)34-27(19)38-16-12-20-10-13-31-14-11-20;/h3-5,8-9,17-18,20,31H,6-7,10-16H2,1-2H3,(H2,32,33,36);1H
InChIKeyXROKTVYJXYALFK-UHFFFAOYSA-N
MW596.99 g/mol
LogP6.90
Rot. Bonds11

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

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride (PubChem CID 74767442) has the molecular formula C28H36Cl3N5O3 and a molecular weight of 596.99 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride
PubChem CID74767442
Molecular FormulaC28H36Cl3N5O3
Molecular Weight596.99 g/mol
Exact Mass595.19
IUPAC Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCCC2CCNCC2)nn1-c1ccccc1.Cl
InChIInChI=1S/C28H35Cl2N5O3.ClH/c1-19-26(33-28(36)32-25-18-24(30)23(29)17-21(25)7-6-15-37-2)35(22-8-4-3-5-9-22)34-27(19)38-16-12-20-10-13-31-14-11-20;/h3-5,8-9,17-18,20,31H,6-7,10-16H2,1-2H3,(H2,32,33,36);1H
InChIKeyXROKTVYJXYALFK-UHFFFAOYSA-N
XLogP6.90
TPSA89.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.99
LogP ≤ 56.90
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-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride?
The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride (CID 74767442) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(2-piperidin-4-ylethoxy)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-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride?
The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCCC2CCNCC2)nn1-c1ccccc1.Cl.
What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride?
The InChIKey is XROKTVYJXYALFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N5O3.ClH/c1-19-26(33-28(36)32-25-18-24(30)23(29)17-21(25)7-6-15-37-2)35(22-8-4-3-5-9-22)34-27(19)38-16-12-20-10-13-31-14-11-20;/h3-5,8-9,17-18,20,31H,6-7,10-16H2,1-2H3,(H2,32,33,36);1H.
What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride?
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-1-phenyl-3-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride has a molecular weight of 596.99 g/mol, XLogP of 6.90, 11 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-(2-piperidin-4-ylethoxy)pyrazol-5-yl]urea;hydrochloride is sourced from PubChem (CID 74767442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).