methyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate

C16H13F3N4O3S — CID 2745837

IUPACmethyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(-c2ccc(OC(F)(F)F)cc2)c1-c1snnc1C
InChIInChI=1S/C16H13F3N4O3S/c1-8-12(15(24)25-3)13(14-9(2)20-22-27-14)23(21-8)10-4-6-11(7-5-10)26-16(17,18)19/h4-7H,1-3H3
InChIKeyLPSFFZSRQXWKSB-UHFFFAOYSA-N
MW398.37 g/mol
LogP3.69
Rot. Bonds4

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

methyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (PubChem CID 2745837) has the molecular formula C16H13F3N4O3S and a molecular weight of 398.37 g/mol. Its IUPAC name is methyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
PubChem CID2745837
Molecular FormulaC16H13F3N4O3S
Molecular Weight398.37 g/mol
Exact Mass398.07
IUPAC Namemethyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1c(C)nn(-c2ccc(OC(F)(F)F)cc2)c1-c1snnc1C
InChIInChI=1S/C16H13F3N4O3S/c1-8-12(15(24)25-3)13(14-9(2)20-22-27-14)23(21-8)10-4-6-11(7-5-10)26-16(17,18)19/h4-7H,1-3H3
InChIKeyLPSFFZSRQXWKSB-UHFFFAOYSA-N
XLogP3.69
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylate
CID 23646848
phenyl 3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 2745836
3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-4-carboxylic acid
CID 2745838
[3-Methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 2-fluorobenzoate
CID 70676382
N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 139948552
Ethyl 5-cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate
CID 155286992
Ethyl 1-[4-(difluoromethoxy)phenyl]-3-ethyl-5-methylpyrazole-4-carboxylate
CID 155311060
Ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylate
CID 155311287
5-Cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid
CID 155311290
Ethyl 5-cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylate
CID 155311590
1-[4-(Difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylic acid
CID 163209363
Ethyl 1-[4-(difluoromethoxy)phenyl]-3-methyl-5-(2-methylpropyl)pyrazole-4-carboxylate
CID 163209373

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate (CID 2745837) is methyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is COC(=O)c1c(C)nn(-c2ccc(OC(F)(F)F)cc2)c1-c1snnc1C.
What is the InChIKey of methyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
The InChIKey is LPSFFZSRQXWKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O3S/c1-8-12(15(24)25-3)13(14-9(2)20-22-27-14)23(21-8)10-4-6-11(7-5-10)26-16(17,18)19/h4-7H,1-3H3.
What are the key properties of methyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate?
methyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate has a molecular weight of 398.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 2745837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).