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

C22H25F2N5O2 — CID 23139509

IUPAC1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1ccnn1C
InChIInChI=1S/C22H25F2N5O2/c1-28(2)11-4-12-31-21-8-6-15(13-17(21)20-9-10-25-29(20)3)26-22(30)27-16-5-7-18(23)19(24)14-16/h5-10,13-14H,4,11-12H2,1-3H3,(H2,26,27,30)
InChIKeyJOKWIYRWUVIDFP-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.34
Rot. Bonds8

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

1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (PubChem CID 23139509) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
PubChem CID23139509
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1ccnn1C
InChIInChI=1S/C22H25F2N5O2/c1-28(2)11-4-12-31-21-8-6-15(13-17(21)20-9-10-25-29(20)3)26-22(30)27-16-5-7-18(23)19(24)14-16/h5-10,13-14H,4,11-12H2,1-3H3,(H2,26,27,30)
InChIKeyJOKWIYRWUVIDFP-UHFFFAOYSA-N
XLogP4.34
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.34
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

N-[4-[2-(dimethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide;N-[4-hydroxy-3-(2-methylpyrazol-3-yl)phenyl]acetamide
CID 162223075
1-(4-chlorophenyl)-3-[4-[2-(1H-imidazol-2-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 69369107
1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927888
1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 45486729
1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486672
ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate
CID 143232372
1-(4-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-2-ylethoxy)phenyl]urea
CID 66928082
1-(4-chlorophenyl)-3-[4-[2-(4-ethylmorpholin-4-ium-4-yl)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 69387795
(2R,4R)-4-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]pyrrolidine-1,2-dicarboxylic acid
CID 90760892
1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927855
1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486654
3,5-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928656

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (CID 23139509) is 1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is CN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)c(F)c2)cc1-c1ccnn1C.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The InChIKey is JOKWIYRWUVIDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-28(2)11-4-12-31-21-8-6-15(13-17(21)20-9-10-25-29(20)3)26-22(30)27-16-5-7-18(23)19(24)14-16/h5-10,13-14H,4,11-12H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea has a molecular weight of 429.47 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 23139509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).