1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea

C27H25FN6O2 — CID 54596207

IUPAC1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea
SMILESCC(C)(O)Cn1cc(-c2n[nH]c3cc(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)ccc23)cn1
InChIInChI=1S/C27H25FN6O2/c1-27(2,36)16-34-15-19(14-29-34)25-23-11-8-18(12-24(23)32-33-25)17-6-9-21(10-7-17)30-26(35)31-22-5-3-4-20(28)13-22/h3-15,36H,16H2,1-2H3,(H,32,33)(H2,30,31,35)
InChIKeyJAKPAVJVUMQUMD-UHFFFAOYSA-N
MW484.54 g/mol
LogP5.65
Rot. Bonds6

About 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea

1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea (PubChem CID 54596207) has the molecular formula C27H25FN6O2 and a molecular weight of 484.54 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea
PubChem CID54596207
Molecular FormulaC27H25FN6O2
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Name1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea
SMILESCC(C)(O)Cn1cc(-c2n[nH]c3cc(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)ccc23)cn1
InChIInChI=1S/C27H25FN6O2/c1-27(2,36)16-34-15-19(14-29-34)25-23-11-8-18(12-24(23)32-33-25)17-6-9-21(10-7-17)30-26(35)31-22-5-3-4-20(28)13-22/h3-15,36H,16H2,1-2H3,(H,32,33)(H2,30,31,35)
InChIKeyJAKPAVJVUMQUMD-UHFFFAOYSA-N
XLogP5.65
TPSA107.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea (CID 54596207) is 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea is CC(C)(O)Cn1cc(-c2n[nH]c3cc(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)ccc23)cn1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea?
The InChIKey is JAKPAVJVUMQUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O2/c1-27(2,36)16-34-15-19(14-29-34)25-23-11-8-18(12-24(23)32-33-25)17-6-9-21(10-7-17)30-26(35)31-22-5-3-4-20(28)13-22/h3-15,36H,16H2,1-2H3,(H,32,33)(H2,30,31,35).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea?
1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea has a molecular weight of 484.54 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1H-indazol-6-yl]phenyl]urea is sourced from PubChem (CID 54596207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).