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

C13H13Cl3N4O — CID 139994548

IUPAC[3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea
SMILESCC(C)c1cc(NC(N)=O)n(-c2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C13H13Cl3N4O/c1-6(2)10-5-11(18-13(17)21)20(19-10)12-8(15)3-7(14)4-9(12)16/h3-6H,1-2H3,(H3,17,18,21)
InChIKeyCQQNTJAJKVBVFU-UHFFFAOYSA-N
MW347.63 g/mol
LogP4.45
Rot. Bonds3

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

[3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea (PubChem CID 139994548) has the molecular formula C13H13Cl3N4O and a molecular weight of 347.63 g/mol. Its IUPAC name is [3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name[3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea
PubChem CID139994548
Molecular FormulaC13H13Cl3N4O
Molecular Weight347.63 g/mol
Exact Mass346.02
IUPAC Name[3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea
SMILESCC(C)c1cc(NC(N)=O)n(-c2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C13H13Cl3N4O/c1-6(2)10-5-11(18-13(17)21)20(19-10)12-8(15)3-7(14)4-9(12)16/h3-6H,1-2H3,(H3,17,18,21)
InChIKeyCQQNTJAJKVBVFU-UHFFFAOYSA-N
XLogP4.45
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.63
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-Tert-Butyl-2-Methyl-2h-Pyrazol-3-Yl)-3-(4-Chloro-Phenyl)-Urea
CID 446816
1H-Pyrazol-5-amine, 1-(4-chlorophenyl)-3-methyl-
CID 170301
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
3-ethyl-6-methyl-1-(2,4,6-trichlorophenyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135402917
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 18b
CID 135402926
N-(3,4-dichlorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 2815052
N-(3-chlorophenyl)-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 2815115
1-(5-Tert-butyl-2-methyl-3-pyrazolyl)-3-(3,5-dichlorophenyl)urea
CID 2822406
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 21
CID 135402927
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 18a
CID 135402933

Frequently Asked Questions

What is the IUPAC name of [3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea?
The IUPAC name of [3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea (CID 139994548) is [3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea.
What is the SMILES notation for [3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea?
The canonical SMILES for [3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea is CC(C)c1cc(NC(N)=O)n(-c2c(Cl)cc(Cl)cc2Cl)n1.
What is the InChIKey of [3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea?
The InChIKey is CQQNTJAJKVBVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N4O/c1-6(2)10-5-11(18-13(17)21)20(19-10)12-8(15)3-7(14)4-9(12)16/h3-6H,1-2H3,(H3,17,18,21).
What are the key properties of [3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea?
[3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea has a molecular weight of 347.63 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-propan-2-yl-1-(2,4,6-trichlorophenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 139994548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).