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

C25H18F2N6O2 — CID 162656822

IUPAC1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea
SMILESCn1cc(-c2nn(-c3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c(=O)c3ccccc23)cn1
InChIInChI=1S/C25H18F2N6O2/c1-32-14-15(13-28-32)23-19-4-2-3-5-20(19)24(34)33(31-23)18-9-7-17(8-10-18)29-25(35)30-22-11-6-16(26)12-21(22)27/h2-14H,1H3,(H2,29,30,35)
InChIKeyJGKVMTZOTFAVBP-UHFFFAOYSA-N
MW472.46 g/mol
LogP4.71
Rot. Bonds4

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

1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea (PubChem CID 162656822) has the molecular formula C25H18F2N6O2 and a molecular weight of 472.46 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea
PubChem CID162656822
Molecular FormulaC25H18F2N6O2
Molecular Weight472.46 g/mol
Exact Mass472.15
IUPAC Name1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea
SMILESCn1cc(-c2nn(-c3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c(=O)c3ccccc23)cn1
InChIInChI=1S/C25H18F2N6O2/c1-32-14-15(13-28-32)23-19-4-2-3-5-20(19)24(34)33(31-23)18-9-7-17(8-10-18)29-25(35)30-22-11-6-16(26)12-21(22)27/h2-14H,1H3,(H2,29,30,35)
InChIKeyJGKVMTZOTFAVBP-UHFFFAOYSA-N
XLogP4.71
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162651152
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 126478832
N-(2,4-difluorophenyl)-1-methylpyrazole-4-carboxamide
CID 9209583
1-(2-methoxyphenyl)-3-[4-(1-methylpyrazol-4-yl)phenyl]urea
CID 72547993
1-[2-(1-methylpyrazol-4-yl)phenyl]-3-phenylurea
CID 5111829
3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-hydroxybenzamide
CID 155346362
2-(4-fluorophenyl)-4-pyridin-3-ylphthalazin-1-one
CID 22079223
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
1-(5-fluoro-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl)-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 122658035
(2R)-N-(2,4-difluorophenyl)-2-(4-oxoquinazolin-3-yl)butanamide
CID 7631288
1-(2,4-difluorophenyl)-3-(3,5-difluorophenyl)urea
CID 46859669
1-(2,4-difluorophenyl)-3-(2-imidazol-1-ylphenyl)urea
CID 12911664

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea (CID 162656822) is 1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea is Cn1cc(-c2nn(-c3ccc(NC(=O)Nc4ccc(F)cc4F)cc3)c(=O)c3ccccc23)cn1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea?
The InChIKey is JGKVMTZOTFAVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O2/c1-32-14-15(13-28-32)23-19-4-2-3-5-20(19)24(34)33(31-23)18-9-7-17(8-10-18)29-25(35)30-22-11-6-16(26)12-21(22)27/h2-14H,1H3,(H2,29,30,35).
What are the key properties of 1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea?
1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea has a molecular weight of 472.46 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[4-[4-(1-methylpyrazol-4-yl)-1-oxophthalazin-2-yl]phenyl]urea is sourced from PubChem (CID 162656822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).