1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea

C15H16Cl3N5O2 — CID 2743113

IUPAC1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea
SMILESCc1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl3N5O2/c1-9-6-13(19-15(24)21-22-2-4-25-5-3-22)20-23(9)14-11(17)7-10(16)8-12(14)18/h6-8H,2-5H2,1H3,(H2,19,20,21,24)
InChIKeyFFJJNNWSAVSZNY-UHFFFAOYSA-N
MW404.69 g/mol
LogP3.51
Rot. Bonds3

About 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea

1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea (PubChem CID 2743113) has the molecular formula C15H16Cl3N5O2 and a molecular weight of 404.69 g/mol. Its IUPAC name is 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea.

Molecular Properties

Compound Name1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea
PubChem CID2743113
Molecular FormulaC15H16Cl3N5O2
Molecular Weight404.69 g/mol
Exact Mass403.04
IUPAC Name1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea
SMILESCc1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl3N5O2/c1-9-6-13(19-15(24)21-22-2-4-25-5-3-22)20-23(9)14-11(17)7-10(16)8-12(14)18/h6-8H,2-5H2,1H3,(H2,19,20,21,24)
InChIKeyFFJJNNWSAVSZNY-UHFFFAOYSA-N
XLogP3.51
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.69
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea?
The IUPAC name of 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea (CID 2743113) is 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea.
What is the SMILES notation for 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea?
The canonical SMILES for 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea is Cc1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea?
The InChIKey is FFJJNNWSAVSZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl3N5O2/c1-9-6-13(19-15(24)21-22-2-4-25-5-3-22)20-23(9)14-11(17)7-10(16)8-12(14)18/h6-8H,2-5H2,1H3,(H2,19,20,21,24).
What are the key properties of 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea?
1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea has a molecular weight of 404.69 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea is sourced from PubChem (CID 2743113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).