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

C22H25F2N5O2 — CID 23139552

IUPAC1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1ccnn1C
InChIInChI=1S/C22H25F2N5O2/c1-28(2)11-4-12-31-21-8-6-16(14-17(21)20-9-10-25-29(20)3)26-22(30)27-19-7-5-15(23)13-18(19)24/h5-10,13-14H,4,11-12H2,1-3H3,(H2,26,27,30)
InChIKeyCSHXEKZUWVQYQJ-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.34
Rot. Bonds8

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

1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (PubChem CID 23139552) has the molecular formula C22H25F2N5O2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
PubChem CID23139552
Molecular FormulaC22H25F2N5O2
Molecular Weight429.47 g/mol
Exact Mass429.20
IUPAC Name1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
SMILESCN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1ccnn1C
InChIInChI=1S/C22H25F2N5O2/c1-28(2)11-4-12-31-21-8-6-16(14-17(21)20-9-10-25-29(20)3)26-22(30)27-19-7-5-15(23)13-18(19)24/h5-10,13-14H,4,11-12H2,1-3H3,(H2,26,27,30)
InChIKeyCSHXEKZUWVQYQJ-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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea (CID 23139552) is 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is CN(C)CCCOc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1ccnn1C.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
The InChIKey is CSHXEKZUWVQYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O2/c1-28(2)11-4-12-31-21-8-6-16(14-17(21)20-9-10-25-29(20)3)26-22(30)27-19-7-5-15(23)13-18(19)24/h5-10,13-14H,4,11-12H2,1-3H3,(H2,26,27,30).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea?
1-(2,4-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-(2,4-difluorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea is sourced from PubChem (CID 23139552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).