1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea

C22H25BrFN5O2 — CID 23139540

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea
SMILESCN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C22H25BrFN5O2/c1-28(2)11-4-12-31-20-10-9-17(13-18(20)21-19(23)14-25-29(21)3)27-22(30)26-16-7-5-15(24)6-8-16/h5-10,13-14H,4,11-12H2,1-3H3,(H2,26,27,30)
InChIKeyKSSPJOYCBVJDCZ-UHFFFAOYSA-N
MW490.38 g/mol
LogP4.96
Rot. Bonds8

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea

1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea (PubChem CID 23139540) has the molecular formula C22H25BrFN5O2 and a molecular weight of 490.38 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea
PubChem CID23139540
Molecular FormulaC22H25BrFN5O2
Molecular Weight490.38 g/mol
Exact Mass489.12
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea
SMILESCN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C
InChIInChI=1S/C22H25BrFN5O2/c1-28(2)11-4-12-31-20-10-9-17(13-18(20)21-19(23)14-25-29(21)3)27-22(30)26-16-7-5-15(24)6-8-16/h5-10,13-14H,4,11-12H2,1-3H3,(H2,26,27,30)
InChIKeyKSSPJOYCBVJDCZ-UHFFFAOYSA-N
XLogP4.96
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea (CID 23139540) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea is CN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea?
The InChIKey is KSSPJOYCBVJDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN5O2/c1-28(2)11-4-12-31-20-10-9-17(13-18(20)21-19(23)14-25-29(21)3)27-22(30)26-16-7-5-15(24)6-8-16/h5-10,13-14H,4,11-12H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea has a molecular weight of 490.38 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[3-(dimethylamino)propoxy]phenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 23139540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).