[(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone

C18H13F3N4O2S — CID 1499125

IUPAC[(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1N=C(C(F)(F)F)C[C@@]1(O)c1cccc2ccccc12
InChIInChI=1S/C18H13F3N4O2S/c1-10-15(28-24-22-10)16(26)25-17(27,9-14(23-25)18(19,20)21)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,27H,9H2,1H3/t17-/m1/s1
InChIKeyHQBLTCTWTGBGNW-QGZVFWFLSA-N
MW406.39 g/mol
LogP3.61
Rot. Bonds2

About [(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone

[(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 1499125) has the molecular formula C18H13F3N4O2S and a molecular weight of 406.39 g/mol. Its IUPAC name is [(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID1499125
Molecular FormulaC18H13F3N4O2S
Molecular Weight406.39 g/mol
Exact Mass406.07
IUPAC Name[(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1N=C(C(F)(F)F)C[C@@]1(O)c1cccc2ccccc12
InChIInChI=1S/C18H13F3N4O2S/c1-10-15(28-24-22-10)16(26)25-17(27,9-14(23-25)18(19,20)21)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,27H,9H2,1H3/t17-/m1/s1
InChIKeyHQBLTCTWTGBGNW-QGZVFWFLSA-N
XLogP3.61
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(5R)-5-hydroxy-5-(2-hydroxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 6550012
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7378076
[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 1095423
(2-bromophenyl)-[(5R)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1118344
(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113611
1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 7374968
[(5R)-5-hydroxy-3,5-bis(trifluoromethyl)-4H-pyrazol-1-yl]-phenylmethanone
CID 685721
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-pyridin-4-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7070767
[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 1037019
1-[(5R)-5-hydroxy-5-thiophen-2-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 7437862
[5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 4009638
[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-pyridin-2-ylmethanone
CID 1036911

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 1499125) is [(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1N=C(C(F)(F)F)C[C@@]1(O)c1cccc2ccccc12.
What is the InChIKey of [(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is HQBLTCTWTGBGNW-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H13F3N4O2S/c1-10-15(28-24-22-10)16(26)25-17(27,9-14(23-25)18(19,20)21)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,27H,9H2,1H3/t17-/m1/s1.
What are the key properties of [(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 406.39 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-hydroxy-5-naphthalen-1-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 1499125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).