3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C16H21BrN4O — CID 53007915

IUPAC3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCN(C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H21BrN4O/c1-11-15(12(2)21(4)19-11)9-10-20(3)16(22)18-14-7-5-13(17)6-8-14/h5-8H,9-10H2,1-4H3,(H,18,22)
InChIKeyXRBSIDQBMXYOLC-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.51
Rot. Bonds4

About 3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 53007915) has the molecular formula C16H21BrN4O and a molecular weight of 365.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID53007915
Molecular FormulaC16H21BrN4O
Molecular Weight365.28 g/mol
Exact Mass364.09
IUPAC Name3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1CCN(C)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H21BrN4O/c1-11-15(12(2)21(4)19-11)9-10-20(3)16(22)18-14-7-5-13(17)6-8-14/h5-8H,9-10H2,1-4H3,(H,18,22)
InChIKeyXRBSIDQBMXYOLC-UHFFFAOYSA-N
XLogP3.51
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53086252
3-(3,4-dimethoxyphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53029162
3-(2-chloro-4-methylphenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 53086255
3-(3-bromophenyl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea
CID 53007926
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46513607
3-(3,4-dimethylphenyl)-1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-methylurea
CID 53086282
N-[4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]sulfamoyl]phenyl]propanamide
CID 46353506
3-methyl-N-[4-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]sulfamoyl]phenyl]butanamide
CID 46353509
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 41377657
N-(4-methylsulfonylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 51290114
N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 52500131
N-(4-methylphenyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]acetamide
CID 78989575

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 53007915) is 3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1nn(C)c(C)c1CCN(C)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is XRBSIDQBMXYOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4O/c1-11-15(12(2)21(4)19-11)9-10-20(3)16(22)18-14-7-5-13(17)6-8-14/h5-8H,9-10H2,1-4H3,(H,18,22).
What are the key properties of 3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 365.28 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 53007915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).