3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one

C22H20F3N3O2 — CID 71620817

IUPAC3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one
SMILESCCCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)cc2)cn1
InChIInChI=1S/C22H20F3N3O2/c1-2-11-27-14-17(12-26-27)16-9-7-15(8-10-16)13-28-19-6-4-3-5-18(19)21(30,20(28)29)22(23,24)25/h3-10,12,14,30H,2,11,13H2,1H3
InChIKeyBXCFXMHXXKXTHD-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.26
Rot. Bonds5

About 3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one

3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one (PubChem CID 71620817) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one.

Molecular Properties

Compound Name3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one
PubChem CID71620817
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one
SMILESCCCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)cc2)cn1
InChIInChI=1S/C22H20F3N3O2/c1-2-11-27-14-17(12-26-27)16-9-7-15(8-10-16)13-28-19-6-4-3-5-18(19)21(30,20(28)29)22(23,24)25/h3-10,12,14,30H,2,11,13H2,1H3
InChIKeyBXCFXMHXXKXTHD-UHFFFAOYSA-N
XLogP4.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 71533547
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CID 71540267
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CID 71540384
CID 71540384
CID 71599959
CID 71599959
CID 71540043
CID 71540043
CID 71540146
CID 71540146
CID 71540147
CID 71540147
CID 71540268
CID 71540268
CID 71540269
CID 71540269
CID 71540383
CID 71540383
CID 71570487
CID 71570487

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one?
The IUPAC name of 3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one (CID 71620817) is 3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one.
What is the SMILES notation for 3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one?
The canonical SMILES for 3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one is CCCn1cc(-c2ccc(CN3C(=O)C(O)(C(F)(F)F)c4ccccc43)cc2)cn1.
What is the InChIKey of 3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one?
The InChIKey is BXCFXMHXXKXTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-2-11-27-14-17(12-26-27)16-9-7-15(8-10-16)13-28-19-6-4-3-5-18(19)21(30,20(28)29)22(23,24)25/h3-10,12,14,30H,2,11,13H2,1H3.
What are the key properties of 3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one?
3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one has a molecular weight of 415.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[[4-(1-propylpyrazol-4-yl)phenyl]methyl]-3-(trifluoromethyl)indol-2-one is sourced from PubChem (CID 71620817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).