1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea

C20H21FN4O — CID 166331306

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea
SMILESCc1ccc(F)cc1CNC(=O)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H21FN4O/c1-15-7-8-19(21)9-18(15)12-23-20(26)22-10-17-11-24-25(14-17)13-16-5-3-2-4-6-16/h2-9,11,14H,10,12-13H2,1H3,(H2,22,23,26)
InChIKeyGTOJZTFPAQCQGJ-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.38
Rot. Bonds6

About 1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea

1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea (PubChem CID 166331306) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea
PubChem CID166331306
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea
SMILESCc1ccc(F)cc1CNC(=O)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H21FN4O/c1-15-7-8-19(21)9-18(15)12-23-20(26)22-10-17-11-24-25(14-17)13-16-5-3-2-4-6-16/h2-9,11,14H,10,12-13H2,1H3,(H2,22,23,26)
InChIKeyGTOJZTFPAQCQGJ-UHFFFAOYSA-N
XLogP3.38
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(5-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methyl]ethanamine
CID 105375094
N-[(1-benzylpyrazol-4-yl)methyl]-2-(4-methylphenyl)acetamide
CID 86990135
1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111889686
N-[(1-benzylpyrazol-4-yl)methyl]-2,4-difluoro-6-hydroxybenzamide
CID 86861715
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 71856953
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111394873
cis-(1R,3S)-3-[(1-benzylpyrazol-4-yl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065323
1-(1-benzylpyrazol-4-yl)-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 56818896
N-[(1-benzylpyrazol-4-yl)methyl]-2-hydroxy-4-methylbenzamide
CID 86991697
2-[(1-benzylpyrazol-4-yl)methylamino]-1-(4-fluorophenyl)ethanol
CID 86776354
1-[(1-benzylpyrazol-4-yl)methyl]-3-[(1S)-1-(furan-2-yl)ethyl]urea
CID 94166163
N-[(1-benzylpyrazol-4-yl)methyl]-3-(2-fluorophenoxy)propanamide
CID 47035459

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea (CID 166331306) is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea is Cc1ccc(F)cc1CNC(=O)NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea?
The InChIKey is GTOJZTFPAQCQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-15-7-8-19(21)9-18(15)12-23-20(26)22-10-17-11-24-25(14-17)13-16-5-3-2-4-6-16/h2-9,11,14H,10,12-13H2,1H3,(H2,22,23,26).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea?
1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea has a molecular weight of 352.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[(5-fluoro-2-methylphenyl)methyl]urea is sourced from PubChem (CID 166331306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).