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

C25H19F3N6O — CID 54596210

IUPAC1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2n[nH]c3cc(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)ccc23)cn1
InChIInChI=1S/C25H19F3N6O/c1-34-14-17(13-29-34)23-21-10-7-16(11-22(21)32-33-23)15-5-8-19(9-6-15)30-24(35)31-20-4-2-3-18(12-20)25(26,27)28/h2-14H,1H3,(H,32,33)(H2,30,31,35)
InChIKeyWYRNINGYLVXOIS-UHFFFAOYSA-N
MW476.46 g/mol
LogP6.29
Rot. Bonds4

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

1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 54596210) has the molecular formula C25H19F3N6O and a molecular weight of 476.46 g/mol. Its IUPAC name is 1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID54596210
Molecular FormulaC25H19F3N6O
Molecular Weight476.46 g/mol
Exact Mass476.16
IUPAC Name1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cc(-c2n[nH]c3cc(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)ccc23)cn1
InChIInChI=1S/C25H19F3N6O/c1-34-14-17(13-29-34)23-21-10-7-16(11-22(21)32-33-23)15-5-8-19(9-6-15)30-24(35)31-20-4-2-3-18(12-20)25(26,27)28/h2-14H,1H3,(H,32,33)(H2,30,31,35)
InChIKeyWYRNINGYLVXOIS-UHFFFAOYSA-N
XLogP6.29
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.46
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 54596210) is 1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1cc(-c2n[nH]c3cc(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)ccc23)cn1.
What is the InChIKey of 1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is WYRNINGYLVXOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O/c1-34-14-17(13-29-34)23-21-10-7-16(11-22(21)32-33-23)15-5-8-19(9-6-15)30-24(35)31-20-4-2-3-18(12-20)25(26,27)28/h2-14H,1H3,(H,32,33)(H2,30,31,35).
What are the key properties of 1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 476.46 g/mol, XLogP of 6.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1-methylpyrazol-4-yl)-1H-indazol-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 54596210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).