1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea

C16H19F3N4O3S — CID 134258230

IUPAC1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
SMILESCc1cc(C)c(NC(=O)NS(=O)(=O)c2ccn(C(C)C)n2)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N4O3S/c1-9(2)23-6-5-13(21-23)27(25,26)22-15(24)20-14-11(4)7-10(3)8-12(14)16(17,18)19/h5-9H,1-4H3,(H2,20,22,24)
InChIKeyKGPAOKLJSKXJFQ-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.61
Rot. Bonds4

About 1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea

1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (PubChem CID 134258230) has the molecular formula C16H19F3N4O3S and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea.

Molecular Properties

Compound Name1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
PubChem CID134258230
Molecular FormulaC16H19F3N4O3S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC Name1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
SMILESCc1cc(C)c(NC(=O)NS(=O)(=O)c2ccn(C(C)C)n2)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N4O3S/c1-9(2)23-6-5-13(21-23)27(25,26)22-15(24)20-14-11(4)7-10(3)8-12(14)16(17,18)19/h5-9H,1-4H3,(H2,20,22,24)
InChIKeyKGPAOKLJSKXJFQ-UHFFFAOYSA-N
XLogP3.61
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
The IUPAC name of 1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea (CID 134258230) is 1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea.
What is the SMILES notation for 1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
The canonical SMILES for 1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is Cc1cc(C)c(NC(=O)NS(=O)(=O)c2ccn(C(C)C)n2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
The InChIKey is KGPAOKLJSKXJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S/c1-9(2)23-6-5-13(21-23)27(25,26)22-15(24)20-14-11(4)7-10(3)8-12(14)16(17,18)19/h5-9H,1-4H3,(H2,20,22,24).
What are the key properties of 1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea?
1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea has a molecular weight of 404.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-6-(trifluoromethyl)phenyl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea is sourced from PubChem (CID 134258230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).