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

C16H20Cl3N5O — CID 2743139

IUPAC1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea
SMILESCN(C)NC(=O)Nc1cc(C(C)(C)C)n(-c2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C16H20Cl3N5O/c1-16(2,3)12-8-13(20-15(25)22-23(4)5)21-24(12)14-10(18)6-9(17)7-11(14)19/h6-8H,1-5H3,(H2,20,21,22,25)
InChIKeySHGBXHRARCGCHP-UHFFFAOYSA-N
MW404.73 g/mol
LogP4.73
Rot. Bonds3

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

1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea (PubChem CID 2743139) has the molecular formula C16H20Cl3N5O and a molecular weight of 404.73 g/mol. Its IUPAC name is 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea
PubChem CID2743139
Molecular FormulaC16H20Cl3N5O
Molecular Weight404.73 g/mol
Exact Mass403.07
IUPAC Name1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea
SMILESCN(C)NC(=O)Nc1cc(C(C)(C)C)n(-c2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C16H20Cl3N5O/c1-16(2,3)12-8-13(20-15(25)22-23(4)5)21-24(12)14-10(18)6-9(17)7-11(14)19/h6-8H,1-5H3,(H2,20,21,22,25)
InChIKeySHGBXHRARCGCHP-UHFFFAOYSA-N
XLogP4.73
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.73
LogP ≤ 54.73
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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Related Compounds

1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea
CID 446816
N-((3Z)-5-Tert-butyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-ylidene)-N'-(4-chlorophenyl)urea
CID 656949
1-(3-Tert-Butyl-1-Phenyl-1h-Pyrazol-5-Yl)-3-(2,3-Dichlorophenyl)urea
CID 5327064
Pyrazolourea, 1a
CID 25210518
1-(5-Tert-butyl-2-methyl-3-pyrazolyl)-3-(3,5-dichlorophenyl)urea
CID 2822406
N-(1-tert-butyl-3-cyclopropyl-1H-pyrazol-5-yl)-N'-(4-chlorophenyl)urea
CID 339572
1-[2-(4-Amino-phenyl)-5-tert-butyl-2H-pyrazol-3-yl]-3-(2,3-dichloro-phenyl)-urea
CID 9802111
1-(3-t-butyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
CID 9818776
1-[5-tert-Butyl-2-(2-cyano-ethyl)-2H-pyrazol-3-yl]-3-(2,3-dichloro-phenyl)-urea
CID 9907874
1-[5-tert-Butyl-2-(3-fluoro-phenyl)-2H-pyrazol-3-yl]-3-(2,3-dichloro-phenyl)-urea
CID 9953941
1-[5-tert-Butyl-2-(4-chloro-phenyl)-2H-pyrazol-3-yl]-3-(2,3-dichloro-phenyl)-urea
CID 9954785
3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-(2,3-dichlorophenyl)urea
CID 10002079

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea?
The IUPAC name of 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea (CID 2743139) is 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea.
What is the SMILES notation for 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea?
The canonical SMILES for 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea is CN(C)NC(=O)Nc1cc(C(C)(C)C)n(-c2c(Cl)cc(Cl)cc2Cl)n1.
What is the InChIKey of 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea?
The InChIKey is SHGBXHRARCGCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl3N5O/c1-16(2,3)12-8-13(20-15(25)22-23(4)5)21-24(12)14-10(18)6-9(17)7-11(14)19/h6-8H,1-5H3,(H2,20,21,22,25).
What are the key properties of 1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea?
1-[5-tert-butyl-1-(2,4,6-trichlorophenyl)pyrazol-3-yl]-3-(dimethylamino)urea has a molecular weight of 404.73 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-(dimethylamino)urea is sourced from PubChem (CID 2743139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).