1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea

C17H16F2N4OS — CID 121169892

IUPAC1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea
SMILESCc1cc(-c2cccs2)nn1CCNC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H16F2N4OS/c1-11-10-14(15-6-3-9-25-15)22-23(11)8-7-20-17(24)21-16-12(18)4-2-5-13(16)19/h2-6,9-10H,7-8H2,1H3,(H2,20,21,24)
InChIKeyFFBUWZRPVVKZHI-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.02
Rot. Bonds5

About 1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea

1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea (PubChem CID 121169892) has the molecular formula C17H16F2N4OS and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea
PubChem CID121169892
Molecular FormulaC17H16F2N4OS
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea
SMILESCc1cc(-c2cccs2)nn1CCNC(=O)Nc1c(F)cccc1F
InChIInChI=1S/C17H16F2N4OS/c1-11-10-14(15-6-3-9-25-15)22-23(11)8-7-20-17(24)21-16-12(18)4-2-5-13(16)19/h2-6,9-10H,7-8H2,1H3,(H2,20,21,24)
InChIKeyFFBUWZRPVVKZHI-UHFFFAOYSA-N
XLogP4.02
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea (CID 121169892) is 1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea is Cc1cc(-c2cccs2)nn1CCNC(=O)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea?
The InChIKey is FFBUWZRPVVKZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4OS/c1-11-10-14(15-6-3-9-25-15)22-23(11)8-7-20-17(24)21-16-12(18)4-2-5-13(16)19/h2-6,9-10H,7-8H2,1H3,(H2,20,21,24).
What are the key properties of 1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea?
1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea has a molecular weight of 362.41 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea is sourced from PubChem (CID 121169892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).