1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one

C21H16F3N3O — CID 58126816

IUPAC1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one
SMILESO=C(CCc1ccc2[nH]c(C(F)(F)F)cc2c1)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)20-12-16-11-13(1-7-17(16)26-20)2-8-19(28)15-5-3-14(4-6-15)18-9-10-25-27-18/h1,3-7,9-12,26H,2,8H2,(H,25,27)
InChIKeyYYTIBZLSDQMNCK-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.39
Rot. Bonds5

About 1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one

1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one (PubChem CID 58126816) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one
PubChem CID58126816
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one
SMILESO=C(CCc1ccc2[nH]c(C(F)(F)F)cc2c1)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)20-12-16-11-13(1-7-17(16)26-20)2-8-19(28)15-5-3-14(4-6-15)18-9-10-25-27-18/h1,3-7,9-12,26H,2,8H2,(H,25,27)
InChIKeyYYTIBZLSDQMNCK-UHFFFAOYSA-N
XLogP5.39
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-(Piperidin-1-Ylmethyl)-1h-Indol-2-Yl]-6-(1h-Pyrazol-4-Yl)quinolin-2(1h)-One
CID 11690363
2-(2-(1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-indol-6-yl)-1-phenylethanone
CID 136188827
3-(5-((4-fluoropiperidin-1-yl)methyl)-1H-indol-2-yl)-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one
CID 16049816
(2-((1H-indazol-6-yl)methylamino)phenyl)(6-methyl-1H-indol-3-yl)methanone
CID 11257497
3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)-6-(1H-pyrazol-3-yl)quinolin-2(1H)-one
CID 44419945
6-(1-methyl-1H-pyrazol-4-yl)-3-(5-(piperidin-1-ylmethyl)-1H-indol-2-yl)quinolin-2(1H)-one
CID 44419952
3-(5-((4-acetylpiperazin-1-yl)methyl)-1H-indol-2-yl)-6-(1H-pyrazol-4-yl)quinolin-2(1H)-one
CID 44419986
(1H-Indazol-3-yl)(2-{[(1H-indazol-5-yl)methyl]amino}phenyl)methanone
CID 44577740
(2-{[(1H-Indazol-6-yl)methyl]amino}phenyl)(1H-indol-3-yl)methanone
CID 44577796
(2-((1H-indazol-6-yl)methylamino)phenyl)(5-methyl-1H-indol-3-yl)methanone
CID 44577943
(2-((1H-indazol-6-yl)methylamino)phenyl)(7-methyl-1H-indol-3-yl)methanone
CID 44577985
(2-((1H-indazol-6-yl)methylamino)phenyl)(5-fluoro-1H-indol-3-yl)methanone
CID 44577987

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one?
The IUPAC name of 1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one (CID 58126816) is 1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one.
What is the SMILES notation for 1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one?
The canonical SMILES for 1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one is O=C(CCc1ccc2[nH]c(C(F)(F)F)cc2c1)c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one?
The InChIKey is YYTIBZLSDQMNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c22-21(23,24)20-12-16-11-13(1-7-17(16)26-20)2-8-19(28)15-5-3-14(4-6-15)18-9-10-25-27-18/h1,3-7,9-12,26H,2,8H2,(H,25,27).
What are the key properties of 1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one?
1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one has a molecular weight of 383.37 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-pyrazol-5-yl)phenyl]-3-[2-(trifluoromethyl)-1H-indol-5-yl]propan-1-one is sourced from PubChem (CID 58126816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).