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

C13H15Cl2N5O — CID 1478274

IUPAC1-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NN(C)c2c(Cl)c(Cl)nn2C)cc1
InChIInChI=1S/C13H15Cl2N5O/c1-8-4-6-9(7-5-8)16-13(21)18-20(3)12-10(14)11(15)17-19(12)2/h4-7H,1-3H3,(H2,16,18,21)
InChIKeyDMRNBESWTDWXEC-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.21
Rot. Bonds3

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

1-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea (PubChem CID 1478274) has the molecular formula C13H15Cl2N5O and a molecular weight of 328.20 g/mol. Its IUPAC name is 1-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea
PubChem CID1478274
Molecular FormulaC13H15Cl2N5O
Molecular Weight328.20 g/mol
Exact Mass327.07
IUPAC Name1-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NN(C)c2c(Cl)c(Cl)nn2C)cc1
InChIInChI=1S/C13H15Cl2N5O/c1-8-4-6-9(7-5-8)16-13(21)18-20(3)12-10(14)11(15)17-19(12)2/h4-7H,1-3H3,(H2,16,18,21)
InChIKeyDMRNBESWTDWXEC-UHFFFAOYSA-N
XLogP3.21
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.21
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-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea (CID 1478274) is 1-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NN(C)c2c(Cl)c(Cl)nn2C)cc1.
What is the InChIKey of 1-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea?
The InChIKey is DMRNBESWTDWXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N5O/c1-8-4-6-9(7-5-8)16-13(21)18-20(3)12-10(14)11(15)17-19(12)2/h4-7H,1-3H3,(H2,16,18,21).
What are the key properties of 1-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea?
1-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea has a molecular weight of 328.20 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichloro-1-methylpyrazol-5-yl)-methylamino]-3-(4-methylphenyl)urea is sourced from PubChem (CID 1478274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).