1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea

C21H23FN4O2 — CID 39853313

IUPAC1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCc1ccc(C)c(NC(=O)Nc2c(C)nn(COc3cccc(F)c3)c2C)c1
InChIInChI=1S/C21H23FN4O2/c1-13-8-9-14(2)19(10-13)23-21(27)24-20-15(3)25-26(16(20)4)12-28-18-7-5-6-17(22)11-18/h5-11H,12H2,1-4H3,(H2,23,24,27)
InChIKeyGYZHZFFPBJMMPU-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.94
Rot. Bonds5

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

1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea (PubChem CID 39853313) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea
PubChem CID39853313
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCc1ccc(C)c(NC(=O)Nc2c(C)nn(COc3cccc(F)c3)c2C)c1
InChIInChI=1S/C21H23FN4O2/c1-13-8-9-14(2)19(10-13)23-21(27)24-20-15(3)25-26(16(20)4)12-28-18-7-5-6-17(22)11-18/h5-11H,12H2,1-4H3,(H2,23,24,27)
InChIKeyGYZHZFFPBJMMPU-UHFFFAOYSA-N
XLogP4.94
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]cyclopropanecarboxamide
CID 39853786
N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-5-methylthiophene-2-carboxamide
CID 39853695
N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-methylbenzenesulfonamide
CID 39734380
2-[2-[[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485754
1-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-fluorophenyl)urea
CID 35592263
3-(2-chloro-6-fluorophenyl)-N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491363
N-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 39734396
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 17380607
1-[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 39854204
N-[(2,4-dimethylphenyl)carbamoyl]-2-(3-fluorophenoxy)acetamide
CID 7834460
N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 35525590
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)urea
CID 17183197

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea (CID 39853313) is 1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea is Cc1ccc(C)c(NC(=O)Nc2c(C)nn(COc3cccc(F)c3)c2C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The InChIKey is GYZHZFFPBJMMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-13-8-9-14(2)19(10-13)23-21(27)24-20-15(3)25-26(16(20)4)12-28-18-7-5-6-17(22)11-18/h5-11H,12H2,1-4H3,(H2,23,24,27).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea?
1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea has a molecular weight of 382.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[1-[(3-fluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]urea is sourced from PubChem (CID 39853313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).