1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea

C24H19FN6O — CID 54597140

IUPAC1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea
SMILESCn1cc(-c2n[nH]c3cc(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)ccc23)cn1
InChIInChI=1S/C24H19FN6O/c1-31-14-17(13-26-31)23-21-10-7-16(11-22(21)29-30-23)15-5-8-19(9-6-15)27-24(32)28-20-4-2-3-18(25)12-20/h2-14H,1H3,(H,29,30)(H2,27,28,32)
InChIKeyPOMRPZABVPIMDA-UHFFFAOYSA-N
MW426.46 g/mol
LogP5.41
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea

1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea (PubChem CID 54597140) has the molecular formula C24H19FN6O and a molecular weight of 426.46 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea
PubChem CID54597140
Molecular FormulaC24H19FN6O
Molecular Weight426.46 g/mol
Exact Mass426.16
IUPAC Name1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea
SMILESCn1cc(-c2n[nH]c3cc(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)ccc23)cn1
InChIInChI=1S/C24H19FN6O/c1-31-14-17(13-26-31)23-21-10-7-16(11-22(21)29-30-23)15-5-8-19(9-6-15)27-24(32)28-20-4-2-3-18(25)12-20/h2-14H,1H3,(H,29,30)(H2,27,28,32)
InChIKeyPOMRPZABVPIMDA-UHFFFAOYSA-N
XLogP5.41
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea (CID 54597140) is 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea is 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-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea?
The InChIKey is POMRPZABVPIMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O/c1-31-14-17(13-26-31)23-21-10-7-16(11-22(21)29-30-23)15-5-8-19(9-6-15)27-24(32)28-20-4-2-3-18(25)12-20/h2-14H,1H3,(H,29,30)(H2,27,28,32).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea?
1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea has a molecular weight of 426.46 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]urea is sourced from PubChem (CID 54597140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).