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

C18H22Cl3N5O2 — CID 2743140

IUPAC1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea
SMILESCC(C)(C)c1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl3N5O2/c1-18(2,3)14-10-15(22-17(27)24-25-4-6-28-7-5-25)23-26(14)16-12(20)8-11(19)9-13(16)21/h8-10H,4-7H2,1-3H3,(H2,22,23,24,27)
InChIKeyWCKWQVRPIRWHBN-UHFFFAOYSA-N
MW446.77 g/mol
LogP4.50
Rot. Bonds3

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

1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea (PubChem CID 2743140) has the molecular formula C18H22Cl3N5O2 and a molecular weight of 446.77 g/mol. Its IUPAC name is 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea.

Molecular Properties

Compound Name1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea
PubChem CID2743140
Molecular FormulaC18H22Cl3N5O2
Molecular Weight446.77 g/mol
Exact Mass445.08
IUPAC Name1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea
SMILESCC(C)(C)c1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl3N5O2/c1-18(2,3)14-10-15(22-17(27)24-25-4-6-28-7-5-25)23-26(14)16-12(20)8-11(19)9-13(16)21/h8-10H,4-7H2,1-3H3,(H2,22,23,24,27)
InChIKeyWCKWQVRPIRWHBN-UHFFFAOYSA-N
XLogP4.50
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.77
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,6-dichlorophenyl)-5-methyl-1H-pyrazol-3-yl]-N'-morpholinourea
CID 2743111
N-[5-methyl-1-(2,4,6-trichlorophenyl)-1H-pyrazol-3-yl]-N'-morpholinourea
CID 2743113
1-[1-(2,4-Dichlorophenyl)-5-methylpyrazol-3-yl]-3-(2-hydroxyethyl)urea
CID 75447230
N-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]morpholine-4-carboxamide
CID 84597601
N-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]morpholine-4-carboxamide
CID 84597801
1-[3-Tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 42732908
1-[5-Tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea
CID 2743139
N-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-[(2,4-dichlorophenyl)carbamoyl-ethylamino]acetamide
CID 3502502
1-[3-Tert-butyl-1-[3-(2-morpholin-4-ylethyl)phenyl]pyrazol-5-yl]-3-(4-chlorophenyl)urea
CID 18449858
N-[1-(2,4-dichlorophenyl)-5-methylpyrazol-3-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 57705459
N-[1-(2,4-dichlorophenyl)-5-methylpyrazol-3-yl]-2-morpholin-4-ylacetamide
CID 57705464
1-(2,4-dichlorophenyl)-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-5-methylpyrazol-3-amine
CID 57705489

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea?
The IUPAC name of 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea (CID 2743140) is 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea.
What is the SMILES notation for 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea?
The canonical SMILES for 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea is CC(C)(C)c1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea?
The InChIKey is WCKWQVRPIRWHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl3N5O2/c1-18(2,3)14-10-15(22-17(27)24-25-4-6-28-7-5-25)23-26(14)16-12(20)8-11(19)9-13(16)21/h8-10H,4-7H2,1-3H3,(H2,22,23,24,27).
What are the key properties of 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea?
1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea has a molecular weight of 446.77 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-morpholin-4-ylurea is sourced from PubChem (CID 2743140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).