1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea

C12H13F3N4OS — CID 71808078

IUPAC1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea
SMILESO=C(NCCn1ccc(C(F)(F)F)n1)NCc1cccs1
InChIInChI=1S/C12H13F3N4OS/c13-12(14,15)10-3-5-19(18-10)6-4-16-11(20)17-8-9-2-1-7-21-9/h1-3,5,7H,4,6,8H2,(H2,16,17,20)
InChIKeySPPPMNAIDDCTOA-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.46
Rot. Bonds5

About 1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea

1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea (PubChem CID 71808078) has the molecular formula C12H13F3N4OS and a molecular weight of 318.32 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea
PubChem CID71808078
Molecular FormulaC12H13F3N4OS
Molecular Weight318.32 g/mol
Exact Mass318.08
IUPAC Name1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea
SMILESO=C(NCCn1ccc(C(F)(F)F)n1)NCc1cccs1
InChIInChI=1S/C12H13F3N4OS/c13-12(14,15)10-3-5-19(18-10)6-4-16-11(20)17-8-9-2-1-7-21-9/h1-3,5,7H,4,6,8H2,(H2,16,17,20)
InChIKeySPPPMNAIDDCTOA-UHFFFAOYSA-N
XLogP2.46
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
The IUPAC name of 1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea (CID 71808078) is 1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea is O=C(NCCn1ccc(C(F)(F)F)n1)NCc1cccs1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
The InChIKey is SPPPMNAIDDCTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4OS/c13-12(14,15)10-3-5-19(18-10)6-4-16-11(20)17-8-9-2-1-7-21-9/h1-3,5,7H,4,6,8H2,(H2,16,17,20).
What are the key properties of 1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea?
1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea has a molecular weight of 318.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-3-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]urea is sourced from PubChem (CID 71808078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).