1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea

C18H16BrFN4O — CID 22594967

IUPAC1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea
SMILESCn1cc(Br)c(-c2cccc(NC(=O)NCc3ccc(F)cc3)c2)n1
InChIInChI=1S/C18H16BrFN4O/c1-24-11-16(19)17(23-24)13-3-2-4-15(9-13)22-18(25)21-10-12-5-7-14(20)8-6-12/h2-9,11H,10H2,1H3,(H2,21,22,25)
InChIKeyPRBOJJLTDIVPQF-UHFFFAOYSA-N
MW403.26 g/mol
LogP4.31
Rot. Bonds4

About 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea

1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 22594967) has the molecular formula C18H16BrFN4O and a molecular weight of 403.26 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID22594967
Molecular FormulaC18H16BrFN4O
Molecular Weight403.26 g/mol
Exact Mass402.05
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea
SMILESCn1cc(Br)c(-c2cccc(NC(=O)NCc3ccc(F)cc3)c2)n1
InChIInChI=1S/C18H16BrFN4O/c1-24-11-16(19)17(23-24)13-3-2-4-15(9-13)22-18(25)21-10-12-5-7-14(20)8-6-12/h2-9,11H,10H2,1H3,(H2,21,22,25)
InChIKeyPRBOJJLTDIVPQF-UHFFFAOYSA-N
XLogP4.31
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-dimethylphenyl)-N'-{4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}urea
CID 2812810
1-(3-(4-bromo-1-methyl-1H-pyrazol-5-yl)phenyl)-3-(4-chlorophenyl)urea
CID 9822580
1-[(4-bromophenyl)methyl]-3-(1-methyl-1H-indazol-4-yl)urea
CID 24768217
N-[2-[3-(3-fluorophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155518732
N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]pyrrolidine-1-carboxamide
CID 155534967
N-[2-[3-(2-fluorophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155537511
N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155545623
N-[2-[3-(2,4-difluorophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155552451
N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]piperidine-1-carboxamide
CID 155567758
1-[(4-bromophenyl)methyl]-3-(2-methyl-2H-indazol-4-yl)urea
CID 24768218
N-(2,4-difluorophenyl)-N'-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]urea
CID 2956297
1-(4-Bromo-3-methylphenyl)-3-methyl-3-[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]urea
CID 16028514

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea (CID 22594967) is 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea is Cn1cc(Br)c(-c2cccc(NC(=O)NCc3ccc(F)cc3)c2)n1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is PRBOJJLTDIVPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O/c1-24-11-16(19)17(23-24)13-3-2-4-15(9-13)22-18(25)21-10-12-5-7-14(20)8-6-12/h2-9,11H,10H2,1H3,(H2,21,22,25).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea?
1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 403.26 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-3-yl)phenyl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 22594967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).