1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea

C13H13BrF2N4O — CID 2819223

IUPAC1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea
SMILESCc1nn(CNC(=O)Nc2ccc(F)cc2F)c(C)c1Br
InChIInChI=1S/C13H13BrF2N4O/c1-7-12(14)8(2)20(19-7)6-17-13(21)18-11-4-3-9(15)5-10(11)16/h3-5H,6H2,1-2H3,(H2,17,18,21)
InChIKeySMPLGKRFQIUVPH-UHFFFAOYSA-N
MW359.17 g/mol
LogP3.32
Rot. Bonds3

About 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea

1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea (PubChem CID 2819223) has the molecular formula C13H13BrF2N4O and a molecular weight of 359.17 g/mol. Its IUPAC name is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea
PubChem CID2819223
Molecular FormulaC13H13BrF2N4O
Molecular Weight359.17 g/mol
Exact Mass358.02
IUPAC Name1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea
SMILESCc1nn(CNC(=O)Nc2ccc(F)cc2F)c(C)c1Br
InChIInChI=1S/C13H13BrF2N4O/c1-7-12(14)8(2)20(19-7)6-17-13(21)18-11-4-3-9(15)5-10(11)16/h3-5H,6H2,1-2H3,(H2,17,18,21)
InChIKeySMPLGKRFQIUVPH-UHFFFAOYSA-N
XLogP3.32
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea (CID 2819223) is 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea is Cc1nn(CNC(=O)Nc2ccc(F)cc2F)c(C)c1Br.
What is the InChIKey of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea?
The InChIKey is SMPLGKRFQIUVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N4O/c1-7-12(14)8(2)20(19-7)6-17-13(21)18-11-4-3-9(15)5-10(11)16/h3-5H,6H2,1-2H3,(H2,17,18,21).
What are the key properties of 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea?
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 359.17 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 2819223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).