1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea

C21H23FN4O2 — CID 17374948

IUPAC1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCCOc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3F)c2C)cc1
InChIInChI=1S/C21H23FN4O2/c1-4-28-18-11-9-17(10-12-18)23-21(27)24-20-14(2)25-26(15(20)3)13-16-7-5-6-8-19(16)22/h5-12H,4,13H2,1-3H3,(H2,23,24,27)
InChIKeyYJCJPKINQNBEBJ-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.73
Rot. Bonds6

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

1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea (PubChem CID 17374948) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
PubChem CID17374948
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC Name1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
SMILESCCOc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3F)c2C)cc1
InChIInChI=1S/C21H23FN4O2/c1-4-28-18-11-9-17(10-12-18)23-21(27)24-20-14(2)25-26(15(20)3)13-16-7-5-6-8-19(16)22/h5-12H,4,13H2,1-3H3,(H2,23,24,27)
InChIKeyYJCJPKINQNBEBJ-UHFFFAOYSA-N
XLogP4.73
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381589
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylphenyl)urea
CID 17379899
1-(2,6-difluorophenyl)-3-(4-ethoxyphenyl)urea
CID 108874314
1-(3-chlorophenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17381546
1-cyclohexyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 17383040
1-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]urea
CID 17378273
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylbenzamide
CID 19408274
methyl 2-[[4-[(4-ethoxybenzoyl)amino]-3,5-dimethylpyrazol-1-yl]methyl]benzoate
CID 19406622
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19273164
1-(2,6-diethylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874290
1-(4-ethoxyphenyl)-3-(3-fluoro-2-methylphenyl)urea
CID 46860109
N'-(4-ethoxyphenyl)-N-[(2-fluorophenyl)methyl]oxamide
CID 2989314

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea (CID 17374948) is 1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea is CCOc1ccc(NC(=O)Nc2c(C)nn(Cc3ccccc3F)c2C)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
The InChIKey is YJCJPKINQNBEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-4-28-18-11-9-17(10-12-18)23-21(27)24-20-14(2)25-26(15(20)3)13-16-7-5-6-8-19(16)22/h5-12H,4,13H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea?
1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea has a molecular weight of 382.44 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea is sourced from PubChem (CID 17374948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).