1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea

C12H12Cl3N5O — CID 1478272

IUPAC1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea
SMILESCN(NC(=O)Nc1ccc(Cl)cc1)c1c(Cl)c(Cl)nn1C
InChIInChI=1S/C12H12Cl3N5O/c1-19-11(9(14)10(15)17-19)20(2)18-12(21)16-8-5-3-7(13)4-6-8/h3-6H,1-2H3,(H2,16,18,21)
InChIKeyVTSPZHIGTSPYEH-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.55
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea

1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea (PubChem CID 1478272) has the molecular formula C12H12Cl3N5O and a molecular weight of 348.62 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea
PubChem CID1478272
Molecular FormulaC12H12Cl3N5O
Molecular Weight348.62 g/mol
Exact Mass347.01
IUPAC Name1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea
SMILESCN(NC(=O)Nc1ccc(Cl)cc1)c1c(Cl)c(Cl)nn1C
InChIInChI=1S/C12H12Cl3N5O/c1-19-11(9(14)10(15)17-19)20(2)18-12(21)16-8-5-3-7(13)4-6-8/h3-6H,1-2H3,(H2,16,18,21)
InChIKeyVTSPZHIGTSPYEH-UHFFFAOYSA-N
XLogP3.55
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea (CID 1478272) is 1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea is CN(NC(=O)Nc1ccc(Cl)cc1)c1c(Cl)c(Cl)nn1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea?
The InChIKey is VTSPZHIGTSPYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3N5O/c1-19-11(9(14)10(15)17-19)20(2)18-12(21)16-8-5-3-7(13)4-6-8/h3-6H,1-2H3,(H2,16,18,21).
What are the key properties of 1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea?
1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea has a molecular weight of 348.62 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]urea is sourced from PubChem (CID 1478272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).