1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea

C20H20Cl2N4O2 — CID 39854204

IUPAC1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2c(C)nn(COc3ccc(Cl)cc3Cl)c2C)c1
InChIInChI=1S/C20H20Cl2N4O2/c1-12-5-4-6-16(9-12)23-20(27)24-19-13(2)25-26(14(19)3)11-28-18-8-7-15(21)10-17(18)22/h4-10H,11H2,1-3H3,(H2,23,24,27)
InChIKeyAQPVBCJTDSJCQA-UHFFFAOYSA-N
MW419.31 g/mol
LogP5.80
Rot. Bonds5

About 1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea

1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea (PubChem CID 39854204) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
PubChem CID39854204
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2c(C)nn(COc3ccc(Cl)cc3Cl)c2C)c1
InChIInChI=1S/C20H20Cl2N4O2/c1-12-5-4-6-16(9-12)23-20(27)24-19-13(2)25-26(14(19)3)11-28-18-8-7-15(21)10-17(18)22/h4-10H,11H2,1-3H3,(H2,23,24,27)
InChIKeyAQPVBCJTDSJCQA-UHFFFAOYSA-N
XLogP5.80
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.31
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-2-carboxamide
CID 39853363
1-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-fluorophenyl)urea
CID 35592263
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-methoxypropanamide
CID 39853747
5-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-5-oxopentanoic acid
CID 39853956
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]pyridine-3-carboxamide
CID 39853354
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]naphthalene-2-carboxamide
CID 39854201
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17183630
6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56725302
1-(3-chlorophenyl)-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 19449776
N-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 35525710
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17379899
2-[3-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504399

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea (CID 39854204) is 1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2c(C)nn(COc3ccc(Cl)cc3Cl)c2C)c1.
What is the InChIKey of 1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea?
The InChIKey is AQPVBCJTDSJCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c1-12-5-4-6-16(9-12)23-20(27)24-19-13(2)25-26(14(19)3)11-28-18-8-7-15(21)10-17(18)22/h4-10H,11H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea?
1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea has a molecular weight of 419.31 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 39854204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).