1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea

C13H14F2N4O — CID 47032156

IUPAC1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCc1nn(C)c(C)c1NC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N4O/c1-7-12(8(2)19(3)18-7)17-13(20)16-9-4-5-10(14)11(15)6-9/h4-6H,1-3H3,(H2,16,17,20)
InChIKeyVSDKJUZTWHVWOT-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.96
Rot. Bonds2

About 1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea

1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea (PubChem CID 47032156) has the molecular formula C13H14F2N4O and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
PubChem CID47032156
Molecular FormulaC13H14F2N4O
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCc1nn(C)c(C)c1NC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N4O/c1-7-12(8(2)19(3)18-7)17-13(20)16-9-4-5-10(14)11(15)6-9/h4-6H,1-3H3,(H2,16,17,20)
InChIKeyVSDKJUZTWHVWOT-UHFFFAOYSA-N
XLogP2.96
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea (CID 47032156) is 1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea is Cc1nn(C)c(C)c1NC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The InChIKey is VSDKJUZTWHVWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O/c1-7-12(8(2)19(3)18-7)17-13(20)16-9-4-5-10(14)11(15)6-9/h4-6H,1-3H3,(H2,16,17,20).
What are the key properties of 1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea?
1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea has a molecular weight of 280.28 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea is sourced from PubChem (CID 47032156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).