1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea

C28H38N6O2 — CID 42877728

IUPAC1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea
SMILESCOCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)Nc1ccccc1C
InChIInChI=1S/C28H38N6O2/c1-22-11-8-9-14-26(22)29-28(35)33(15-10-20-36-4)21-25-23(2)30-34(24-12-6-5-7-13-24)27(25)32-18-16-31(3)17-19-32/h5-9,11-14H,10,15-21H2,1-4H3,(H,29,35)
InChIKeyXUAYQNYNZNGRSL-UHFFFAOYSA-N
MW490.65 g/mol
LogP4.31
Rot. Bonds9

About 1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea

1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea (PubChem CID 42877728) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea
PubChem CID42877728
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Name1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea
SMILESCOCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)Nc1ccccc1C
InChIInChI=1S/C28H38N6O2/c1-22-11-8-9-14-26(22)29-28(35)33(15-10-20-36-4)21-25-23(2)30-34(24-12-6-5-7-13-24)27(25)32-18-16-31(3)17-19-32/h5-9,11-14H,10,15-21H2,1-4H3,(H,29,35)
InChIKeyXUAYQNYNZNGRSL-UHFFFAOYSA-N
XLogP4.31
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 42877724
3-cyclohexyl-1-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-1-(3-methoxypropyl)urea
CID 46080497
4-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 42877701
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclopropanecarboxamide
CID 46080403
4-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzenesulfonamide
CID 42877732
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)cyclobutanecarboxamide
CID 46080417
3,4-dichloro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 46080411
(2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide
CID 93009255
2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide
CID 46078862
1-(3-methoxypropyl)-3-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 3884877
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(3-methoxypropyl)-3-nitrobenzamide
CID 46080400
2-fluoro-N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 46078929

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea (CID 42877728) is 1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea is COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)Nc1ccccc1C.
What is the InChIKey of 1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea?
The InChIKey is XUAYQNYNZNGRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-22-11-8-9-14-26(22)29-28(35)33(15-10-20-36-4)21-25-23(2)30-34(24-12-6-5-7-13-24)27(25)32-18-16-31(3)17-19-32/h5-9,11-14H,10,15-21H2,1-4H3,(H,29,35).
What are the key properties of 1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea?
1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea has a molecular weight of 490.65 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 42877728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).