1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea

C23H23F3N6O — CID 162664684

IUPAC1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H23F3N6O/c1-22(2,3)20-11-16(32(31-20)15-7-4-6-14(10-15)23(24,25)26)12-27-21(33)29-18-8-5-9-19-17(18)13-28-30-19/h4-11,13H,12H2,1-3H3,(H,28,30)(H2,27,29,33)
InChIKeyGHTWOQYMVYHKII-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.39
Rot. Bonds4

About 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea

1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea (PubChem CID 162664684) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
PubChem CID162664684
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea
SMILESCC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C23H23F3N6O/c1-22(2,3)20-11-16(32(31-20)15-7-4-6-14(10-15)23(24,25)26)12-27-21(33)29-18-8-5-9-19-17(18)13-28-30-19/h4-11,13H,12H2,1-3H3,(H,28,30)(H2,27,29,33)
InChIKeyGHTWOQYMVYHKII-UHFFFAOYSA-N
XLogP5.39
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The IUPAC name of 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea (CID 162664684) is 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea.
What is the SMILES notation for 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The canonical SMILES for 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea is CC(C)(C)c1cc(CNC(=O)Nc2cccc3[nH]ncc23)n(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
The InChIKey is GHTWOQYMVYHKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-22(2,3)20-11-16(32(31-20)15-7-4-6-14(10-15)23(24,25)26)12-27-21(33)29-18-8-5-9-19-17(18)13-28-30-19/h4-11,13H,12H2,1-3H3,(H,28,30)(H2,27,29,33).
What are the key properties of 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea?
1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea has a molecular weight of 456.47 g/mol, XLogP of 5.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-[3-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]-3-(1H-indazol-4-yl)urea is sourced from PubChem (CID 162664684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).