1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea

C22H24F3N5O2 — CID 11430768

IUPAC1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea
SMILESCN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(F)cnn1C
InChIInChI=1S/C22H24F3N5O2/c1-29(2)9-4-10-32-20-8-6-15(12-16(20)21-18(25)13-26-30(21)3)27-22(31)28-19-7-5-14(23)11-17(19)24/h5-8,11-13H,4,9-10H2,1-3H3,(H2,27,28,31)
InChIKeyXTTKHALPTNRMOX-UHFFFAOYSA-N
MW447.46 g/mol
LogP4.48
Rot. Bonds8

About 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea

1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea (PubChem CID 11430768) has the molecular formula C22H24F3N5O2 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea
PubChem CID11430768
Molecular FormulaC22H24F3N5O2
Molecular Weight447.46 g/mol
Exact Mass447.19
IUPAC Name1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea
SMILESCN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(F)cnn1C
InChIInChI=1S/C22H24F3N5O2/c1-29(2)9-4-10-32-20-8-6-15(12-16(20)21-18(25)13-26-30(21)3)27-22(31)28-19-7-5-14(23)11-17(19)24/h5-8,11-13H,4,9-10H2,1-3H3,(H2,27,28,31)
InChIKeyXTTKHALPTNRMOX-UHFFFAOYSA-N
XLogP4.48
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.46
LogP ≤ 54.48
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-(3-Chloro-phenyl)-urea
CID 11453346

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea (CID 11430768) is 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea is CN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(F)cnn1C.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea?
The InChIKey is XTTKHALPTNRMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2/c1-29(2)9-4-10-32-20-8-6-15(12-16(20)21-18(25)13-26-30(21)3)27-22(31)28-19-7-5-14(23)11-17(19)24/h5-8,11-13H,4,9-10H2,1-3H3,(H2,27,28,31).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea?
1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea has a molecular weight of 447.46 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(4-fluoro-1-methylpyrazol-5-yl)phenyl]urea is sourced from PubChem (CID 11430768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).