S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate

C22H14F6N4O2S2 — CID 2745839

IUPACS-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate
SMILESCc1nnsc1-c1c(C(=O)Sc2ccc(C(F)(F)F)cc2)c(C)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H14F6N4O2S2/c1-11-17(20(33)35-16-9-3-13(4-10-16)21(23,24)25)18(19-12(2)29-31-36-19)32(30-11)14-5-7-15(8-6-14)34-22(26,27)28/h3-10H,1-2H3
InChIKeyNGEWKHDIJDKKLC-UHFFFAOYSA-N
MW544.50 g/mol
LogP6.86
Rot. Bonds5

About S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate

S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate (PubChem CID 2745839) has the molecular formula C22H14F6N4O2S2 and a molecular weight of 544.50 g/mol. Its IUPAC name is S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate.

Molecular Properties

Compound NameS-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate
PubChem CID2745839
Molecular FormulaC22H14F6N4O2S2
Molecular Weight544.50 g/mol
Exact Mass544.05
IUPAC NameS-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate
SMILESCc1nnsc1-c1c(C(=O)Sc2ccc(C(F)(F)F)cc2)c(C)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H14F6N4O2S2/c1-11-17(20(33)35-16-9-3-13(4-10-16)21(23,24)25)18(19-12(2)29-31-36-19)32(30-11)14-5-7-15(8-6-14)34-22(26,27)28/h3-10H,1-2H3
InChIKeyNGEWKHDIJDKKLC-UHFFFAOYSA-N
XLogP6.86
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

phenyl 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 2745836
methyl 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate
CID 2745837
3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
CID 2745838
N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 139948552
1-(4-methoxyphenyl)-3-thiophen-2-yl-6,7-dihydro-5H-indazol-4-one
CID 101800401

Frequently Asked Questions

What is the IUPAC name of S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate?
The IUPAC name of S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate (CID 2745839) is S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate.
What is the SMILES notation for S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate?
The canonical SMILES for S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate is Cc1nnsc1-c1c(C(=O)Sc2ccc(C(F)(F)F)cc2)c(C)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate?
The InChIKey is NGEWKHDIJDKKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N4O2S2/c1-11-17(20(33)35-16-9-3-13(4-10-16)21(23,24)25)18(19-12(2)29-31-36-19)32(30-11)14-5-7-15(8-6-14)34-22(26,27)28/h3-10H,1-2H3.
What are the key properties of S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate?
S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate has a molecular weight of 544.50 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(trifluoromethyl)phenyl] 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carbothioate is sourced from PubChem (CID 2745839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).