1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

C21H21F3N4OS — CID 71797482

IUPAC1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1cc(-c2cccs2)n(C2CCCC2)n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4OS/c22-21(23,24)16-8-3-4-9-17(16)26-20(29)25-13-14-12-18(19-10-5-11-30-19)28(27-14)15-6-1-2-7-15/h3-5,8-12,15H,1-2,6-7,13H2,(H2,25,26,29)
InChIKeyYJACQPOEQPPXII-UHFFFAOYSA-N
MW434.49 g/mol
LogP6.07
Rot. Bonds5

About 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 71797482) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID71797482
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(NCc1cc(-c2cccs2)n(C2CCCC2)n1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4OS/c22-21(23,24)16-8-3-4-9-17(16)26-20(29)25-13-14-12-18(19-10-5-11-30-19)28(27-14)15-6-1-2-7-15/h3-5,8-12,15H,1-2,6-7,13H2,(H2,25,26,29)
InChIKeyYJACQPOEQPPXII-UHFFFAOYSA-N
XLogP6.07
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 71797482) is 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(NCc1cc(-c2cccs2)n(C2CCCC2)n1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is YJACQPOEQPPXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c22-21(23,24)16-8-3-4-9-17(16)26-20(29)25-13-14-12-18(19-10-5-11-30-19)28(27-14)15-6-1-2-7-15/h3-5,8-12,15H,1-2,6-7,13H2,(H2,25,26,29).
What are the key properties of 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 434.49 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-cyclopentyl-5-thiophen-2-ylpyrazol-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71797482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).