1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea

C18H18F2N4OS — CID 122244566

IUPAC1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea
SMILESCc1nn(CCNC(=O)Nc2c(F)cccc2F)c(C)c1-c1cccs1
InChIInChI=1S/C18H18F2N4OS/c1-11-16(15-7-4-10-26-15)12(2)24(23-11)9-8-21-18(25)22-17-13(19)5-3-6-14(17)20/h3-7,10H,8-9H2,1-2H3,(H2,21,22,25)
InChIKeyFHKMLYCRZILADK-UHFFFAOYSA-N
MW376.43 g/mol
LogP4.33
Rot. Bonds5

About 1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea

1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea (PubChem CID 122244566) has the molecular formula C18H18F2N4OS and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea
PubChem CID122244566
Molecular FormulaC18H18F2N4OS
Molecular Weight376.43 g/mol
Exact Mass376.12
IUPAC Name1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea
SMILESCc1nn(CCNC(=O)Nc2c(F)cccc2F)c(C)c1-c1cccs1
InChIInChI=1S/C18H18F2N4OS/c1-11-16(15-7-4-10-26-15)12(2)24(23-11)9-8-21-18(25)22-17-13(19)5-3-6-14(17)20/h3-7,10H,8-9H2,1-2H3,(H2,21,22,25)
InChIKeyFHKMLYCRZILADK-UHFFFAOYSA-N
XLogP4.33
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 54.33
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-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea (CID 122244566) is 1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea is Cc1nn(CCNC(=O)Nc2c(F)cccc2F)c(C)c1-c1cccs1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea?
The InChIKey is FHKMLYCRZILADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4OS/c1-11-16(15-7-4-10-26-15)12(2)24(23-11)9-8-21-18(25)22-17-13(19)5-3-6-14(17)20/h3-7,10H,8-9H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea?
1-(2,6-difluorophenyl)-3-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea has a molecular weight of 376.43 g/mol, XLogP of 4.33, 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-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]urea is sourced from PubChem (CID 122244566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).