[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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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).