1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

C19H19F3N4OS — CID 122161681

IUPAC1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(CCNC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1-c1ccsc1
InChIInChI=1S/C19H19F3N4OS/c1-12-17(14-6-9-28-11-14)13(2)26(25-12)8-7-23-18(27)24-16-5-3-4-15(10-16)19(20,21)22/h3-6,9-11H,7-8H2,1-2H3,(H2,23,24,27)
InChIKeyAPARAIZTZRLMSG-UHFFFAOYSA-N
MW408.45 g/mol
LogP5.07
Rot. Bonds5

About 1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 122161681) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID122161681
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1nn(CCNC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1-c1ccsc1
InChIInChI=1S/C19H19F3N4OS/c1-12-17(14-6-9-28-11-14)13(2)26(25-12)8-7-23-18(27)24-16-5-3-4-15(10-16)19(20,21)22/h3-6,9-11H,7-8H2,1-2H3,(H2,23,24,27)
InChIKeyAPARAIZTZRLMSG-UHFFFAOYSA-N
XLogP5.07
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 55.07
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-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 122161681) is 1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1nn(CCNC(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1-c1ccsc1.
What is the InChIKey of 1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is APARAIZTZRLMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c1-12-17(14-6-9-28-11-14)13(2)26(25-12)8-7-23-18(27)24-16-5-3-4-15(10-16)19(20,21)22/h3-6,9-11H,7-8H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(3,5-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 408.45 g/mol, XLogP of 5.07, 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-dimethyl-4-thiophen-3-ylpyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 122161681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).