1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea

C23H27FN4O — CID 51127515

IUPAC1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(C)CCCCCc2cc(-c3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C23H27FN4O/c1-17-7-13-20(14-8-17)25-23(29)28(2)15-5-3-4-6-21-16-22(27-26-21)18-9-11-19(24)12-10-18/h7-14,16H,3-6,15H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyDIBGWKJUDVJIIU-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.40
Rot. Bonds8

About 1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea

1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea (PubChem CID 51127515) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea
PubChem CID51127515
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N(C)CCCCCc2cc(-c3ccc(F)cc3)n[nH]2)cc1
InChIInChI=1S/C23H27FN4O/c1-17-7-13-20(14-8-17)25-23(29)28(2)15-5-3-4-6-21-16-22(27-26-21)18-9-11-19(24)12-10-18/h7-14,16H,3-6,15H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyDIBGWKJUDVJIIU-UHFFFAOYSA-N
XLogP5.40
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl-methylcarbamoyl]amino]propanoic acid
CID 122019002
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-methylphenyl)propanamide
CID 55766895
1-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylcyclopropane-1-carboxamide
CID 119757350
2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-N-(4-methylsulfanylphenyl)acetamide
CID 56570962
N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 60525442
1-methyl-1-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]-3-(6-pyrrolidin-1-yl-3-pyridinyl)urea
CID 55913120
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 55766645
3-(dimethylsulfamoyl)-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylbenzamide
CID 55863145
2-bromo-4-fluoro-N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylbenzamide
CID 55866365
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-1H-indazole-3-carboxamide
CID 86998733
4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide
CID 52692671
3-(2,3-dimethoxyphenyl)-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylpropanamide
CID 55863273

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea?
The IUPAC name of 1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea (CID 51127515) is 1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N(C)CCCCCc2cc(-c3ccc(F)cc3)n[nH]2)cc1.
What is the InChIKey of 1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea?
The InChIKey is DIBGWKJUDVJIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-17-7-13-20(14-8-17)25-23(29)28(2)15-5-3-4-6-21-16-22(27-26-21)18-9-11-19(24)12-10-18/h7-14,16H,3-6,15H2,1-2H3,(H,25,29)(H,26,27).
What are the key properties of 1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea?
1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea has a molecular weight of 394.49 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-1-methyl-3-(4-methylphenyl)urea is sourced from PubChem (CID 51127515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).