1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea

C14H17BrN4O — CID 2808950

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea
SMILESCCc1cccc(C)c1NC(=O)Nc1c(Br)cnn1C
InChIInChI=1S/C14H17BrN4O/c1-4-10-7-5-6-9(2)12(10)17-14(20)18-13-11(15)8-16-19(13)3/h5-8H,4H2,1-3H3,(H2,17,18,20)
InChIKeyMYLIDLMLMSIDKM-UHFFFAOYSA-N
MW337.22 g/mol
LogP3.70
Rot. Bonds3

About 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea

1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea (PubChem CID 2808950) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea
PubChem CID2808950
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea
SMILESCCc1cccc(C)c1NC(=O)Nc1c(Br)cnn1C
InChIInChI=1S/C14H17BrN4O/c1-4-10-7-5-6-9(2)12(10)17-14(20)18-13-11(15)8-16-19(13)3/h5-8H,4H2,1-3H3,(H2,17,18,20)
InChIKeyMYLIDLMLMSIDKM-UHFFFAOYSA-N
XLogP3.70
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea (CID 2808950) is 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea is CCc1cccc(C)c1NC(=O)Nc1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea?
The InChIKey is MYLIDLMLMSIDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-4-10-7-5-6-9(2)12(10)17-14(20)18-13-11(15)8-16-19(13)3/h5-8H,4H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea?
1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea has a molecular weight of 337.22 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)-3-(2-ethyl-6-methylphenyl)urea is sourced from PubChem (CID 2808950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).