3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol

C25H17ClF3N3O2 — CID 90149062

IUPAC3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol
SMILESOc1cccc(Cl)c1-n1nc(C(F)(F)F)cc1COc1ccc(-c2cccc3[nH]ccc23)cc1
InChIInChI=1S/C25H17ClF3N3O2/c26-20-4-2-6-22(33)24(20)32-16(13-23(31-32)25(27,28)29)14-34-17-9-7-15(8-10-17)18-3-1-5-21-19(18)11-12-30-21/h1-13,30,33H,14H2
InChIKeyVALUUSOBEABTGL-UHFFFAOYSA-N
MW483.88 g/mol
LogP6.98
Rot. Bonds5

About 3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol

3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol (PubChem CID 90149062) has the molecular formula C25H17ClF3N3O2 and a molecular weight of 483.88 g/mol. Its IUPAC name is 3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol.

Molecular Properties

Compound Name3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol
PubChem CID90149062
Molecular FormulaC25H17ClF3N3O2
Molecular Weight483.88 g/mol
Exact Mass483.10
IUPAC Name3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol
SMILESOc1cccc(Cl)c1-n1nc(C(F)(F)F)cc1COc1ccc(-c2cccc3[nH]ccc23)cc1
InChIInChI=1S/C25H17ClF3N3O2/c26-20-4-2-6-22(33)24(20)32-16(13-23(31-32)25(27,28)29)14-34-17-9-7-15(8-10-17)18-3-1-5-21-19(18)11-12-30-21/h1-13,30,33H,14H2
InChIKeyVALUUSOBEABTGL-UHFFFAOYSA-N
XLogP6.98
TPSA63.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.88
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-1H-indole
CID 57458721
4-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-1H-indole
CID 57458723
5-[4-[[2-(2,6-Dichlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-1-methylindole
CID 57458725
5-[4-[[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]phenyl]-1H-indole
CID 59240464
4-[4-[[2-(2-chloro-6-methylphenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]phenyl]-1H-indole
CID 71094384
5-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-1H-indole
CID 141219574
5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 146382989
5-[3-[4-chloro-1-(oxan-2-yl)pyrazol-3-yl]-4-fluorophenoxy]-4-ethenyl-6-fluoro-1H-indole
CID 171077023
4-[4-[[1-(2-chloro-6-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]-1H-indole
CID 162556157
5-[(5-chloro-2-methylphenyl)methyl]-3-(1H-indol-4-yl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 160777016

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol?
The IUPAC name of 3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol (CID 90149062) is 3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol.
What is the SMILES notation for 3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol?
The canonical SMILES for 3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol is Oc1cccc(Cl)c1-n1nc(C(F)(F)F)cc1COc1ccc(-c2cccc3[nH]ccc23)cc1.
What is the InChIKey of 3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol?
The InChIKey is VALUUSOBEABTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N3O2/c26-20-4-2-6-22(33)24(20)32-16(13-23(31-32)25(27,28)29)14-34-17-9-7-15(8-10-17)18-3-1-5-21-19(18)11-12-30-21/h1-13,30,33H,14H2.
What are the key properties of 3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol?
3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol has a molecular weight of 483.88 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[5-[[4-(1H-indol-4-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]phenol is sourced from PubChem (CID 90149062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).