3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea

C27H34Cl2N6O2 — CID 46080499

IUPAC3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea
SMILESCOCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H34Cl2N6O2/c1-20-23(19-34(12-7-17-37-3)27(36)30-21-10-11-24(28)25(29)18-21)26(33-15-13-32(2)14-16-33)35(31-20)22-8-5-4-6-9-22/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H,30,36)
InChIKeyYZKWBVQAQUNQLR-UHFFFAOYSA-N
MW545.52 g/mol
LogP5.31
Rot. Bonds9

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

3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea (PubChem CID 46080499) has the molecular formula C27H34Cl2N6O2 and a molecular weight of 545.52 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea
PubChem CID46080499
Molecular FormulaC27H34Cl2N6O2
Molecular Weight545.52 g/mol
Exact Mass544.21
IUPAC Name3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea
SMILESCOCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H34Cl2N6O2/c1-20-23(19-34(12-7-17-37-3)27(36)30-21-10-11-24(28)25(29)18-21)26(33-15-13-32(2)14-16-33)35(31-20)22-8-5-4-6-9-22/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H,30,36)
InChIKeyYZKWBVQAQUNQLR-UHFFFAOYSA-N
XLogP5.31
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 55.31
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

N-(3,4-dichlorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 2815052
4-[2-(4-chlorophenyl)-3,4-dimethyl-2H-pyrazolo[3,4-d]pyridazin-7-yl]-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 16026264
N-(3,4-dichlorophenyl)-2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-4,5-dimethyl-6-oxopyrimidin-1(6H)-yl)acetamide
CID 16032788
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(3-cyclopropyl-1-phenylpyrazol-5-yl)acetamide
CID 32159014
N-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-2-[(2,3-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 1052694
2-[benzyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]acetamide
CID 3344664
2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 3376227
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[2-methylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3413472
2-({[3,5-Bis(trifluoromethyl)phenyl]carbamoyl}(2-methoxyethyl)amino)-N-[3-tert-butyl-1-(3,4-dichlorophenyl)-1H-pyrazol-5-YL]acetamide
CID 3904805
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]acetamide
CID 4033386
2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[1-(3,4-dichlorophenyl)-3-phenylpyrazol-5-yl]acetamide
CID 4457831
N-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]acetamide
CID 4660152

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea (CID 46080499) is 3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea is COCCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea?
The InChIKey is YZKWBVQAQUNQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34Cl2N6O2/c1-20-23(19-34(12-7-17-37-3)27(36)30-21-10-11-24(28)25(29)18-21)26(33-15-13-32(2)14-16-33)35(31-20)22-8-5-4-6-9-22/h4-6,8-11,18H,7,12-17,19H2,1-3H3,(H,30,36).
What are the key properties of 3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea?
3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea has a molecular weight of 545.52 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-(3-methoxypropyl)-1-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]urea is sourced from PubChem (CID 46080499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).