1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea

C18H16BrFN4O2 — CID 11531833

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccccc2F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C18H16BrFN4O2/c1-24-17(13(19)10-21-24)12-9-11(7-8-16(12)26-2)22-18(25)23-15-6-4-3-5-14(15)20/h3-10H,1-2H3,(H2,22,23,25)
InChIKeyCKTGWMCLLCJMCX-UHFFFAOYSA-N
MW419.25 g/mol
LogP4.64
Rot. Bonds4

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea (PubChem CID 11531833) has the molecular formula C18H16BrFN4O2 and a molecular weight of 419.25 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea
PubChem CID11531833
Molecular FormulaC18H16BrFN4O2
Molecular Weight419.25 g/mol
Exact Mass418.04
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccccc2F)cc1-c1c(Br)cnn1C
InChIInChI=1S/C18H16BrFN4O2/c1-24-17(13(19)10-21-24)12-9-11(7-8-16(12)26-2)22-18(25)23-15-6-4-3-5-14(15)20/h3-10H,1-2H3,(H2,22,23,25)
InChIKeyCKTGWMCLLCJMCX-UHFFFAOYSA-N
XLogP4.64
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.25
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Nelotanserin
CID 11683556
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3,5-difluoro-phenyl)urea
CID 11154832
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-ethoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11166827
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11247569
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(3-cyano-phenyl)-urea
CID 11258838
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-chloro-2-trifluoromethyl-phenyl)-urea
CID 11283484
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-bromo-phenyl)-urea
CID 11294575
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-isopropoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11328744
1-(3,5-Bis-trifluoromethyl-phenyl)-3-[3-(4-chloro-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-urea
CID 11363880
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-trifluoromethyl-phenyl)urea
CID 11374796
1-[3-(4-Chloro-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(4-Chloro-phenyl)-urea
CID 11429246
1-[3-(4-Bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-3-(2,4-dichloro-phenyl)-urea
CID 11431347

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea (CID 11531833) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea is COc1ccc(NC(=O)Nc2ccccc2F)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea?
The InChIKey is CKTGWMCLLCJMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O2/c1-24-17(13(19)10-21-24)12-9-11(7-8-16(12)26-2)22-18(25)23-15-6-4-3-5-14(15)20/h3-10H,1-2H3,(H2,22,23,25).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea has a molecular weight of 419.25 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-methoxyphenyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 11531833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).