1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea

C19H19F3N4OS — CID 122265023

IUPAC1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1cc(C)n(C(CNC(=O)Nc2ccccc2C(F)(F)F)c2cccs2)n1
InChIInChI=1S/C19H19F3N4OS/c1-12-10-13(2)26(25-12)16(17-8-5-9-28-17)11-23-18(27)24-15-7-4-3-6-14(15)19(20,21)22/h3-10,16H,11H2,1-2H3,(H2,23,24,27)
InChIKeyUSRQHYOZDVCGFU-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.99
Rot. Bonds5

About 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 122265023) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID122265023
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCc1cc(C)n(C(CNC(=O)Nc2ccccc2C(F)(F)F)c2cccs2)n1
InChIInChI=1S/C19H19F3N4OS/c1-12-10-13(2)26(25-12)16(17-8-5-9-28-17)11-23-18(27)24-15-7-4-3-6-14(15)19(20,21)22/h3-10,16H,11H2,1-2H3,(H2,23,24,27)
InChIKeyUSRQHYOZDVCGFU-UHFFFAOYSA-N
XLogP4.99
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 122265023) is 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea is Cc1cc(C)n(C(CNC(=O)Nc2ccccc2C(F)(F)F)c2cccs2)n1.
What is the InChIKey of 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is USRQHYOZDVCGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c1-12-10-13(2)26(25-12)16(17-8-5-9-28-17)11-23-18(27)24-15-7-4-3-6-14(15)19(20,21)22/h3-10,16H,11H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 408.45 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpyrazol-1-yl)-2-thiophen-2-ylethyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122265023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).