1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea

C28H36Cl2N6O3 — CID 74767204

IUPAC1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCCN2CCN(C)CC2)nn1-c1ccccc1
InChIInChI=1S/C28H36Cl2N6O3/c1-20-26(32-28(37)31-25-19-24(30)23(29)18-21(25)8-7-16-38-3)36(22-9-5-4-6-10-22)33-27(20)39-17-15-35-13-11-34(2)12-14-35/h4-6,9-10,18-19H,7-8,11-17H2,1-3H3,(H2,31,32,37)
InChIKeyBAKLKSIXHSLMIQ-UHFFFAOYSA-N
MW575.54 g/mol
LogP5.34
Rot. Bonds11

About 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea

1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea (PubChem CID 74767204) has the molecular formula C28H36Cl2N6O3 and a molecular weight of 575.54 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
PubChem CID74767204
Molecular FormulaC28H36Cl2N6O3
Molecular Weight575.54 g/mol
Exact Mass574.22
IUPAC Name1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea
SMILESCOCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCCN2CCN(C)CC2)nn1-c1ccccc1
InChIInChI=1S/C28H36Cl2N6O3/c1-20-26(32-28(37)31-25-19-24(30)23(29)18-21(25)8-7-16-38-3)36(22-9-5-4-6-10-22)33-27(20)39-17-15-35-13-11-34(2)12-14-35/h4-6,9-10,18-19H,7-8,11-17H2,1-3H3,(H2,31,32,37)
InChIKeyBAKLKSIXHSLMIQ-UHFFFAOYSA-N
XLogP5.34
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.54
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea (CID 74767204) is 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea is COCCCc1cc(Cl)c(Cl)cc1NC(=O)Nc1c(C)c(OCCN2CCN(C)CC2)nn1-c1ccccc1.
What is the InChIKey of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea?
The InChIKey is BAKLKSIXHSLMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N6O3/c1-20-26(32-28(37)31-25-19-24(30)23(29)18-21(25)8-7-16-38-3)36(22-9-5-4-6-10-22)33-27(20)39-17-15-35-13-11-34(2)12-14-35/h4-6,9-10,18-19H,7-8,11-17H2,1-3H3,(H2,31,32,37).
What are the key properties of 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea?
1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea has a molecular weight of 575.54 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dichloro-2-(3-methoxypropyl)phenyl]-3-[4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 74767204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).