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

C15H11F3N4O3S — CID 2745838

IUPAC3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCc1nnsc1-c1c(C(=O)O)c(C)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H11F3N4O3S/c1-7-11(14(23)24)12(13-8(2)19-21-26-13)22(20-7)9-3-5-10(6-4-9)25-15(16,17)18/h3-6H,1-2H3,(H,23,24)
InChIKeyHMHGNAITIQIGTI-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.60
Rot. Bonds4

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

3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (PubChem CID 2745838) has the molecular formula C15H11F3N4O3S and a molecular weight of 384.34 g/mol. Its IUPAC name is 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
PubChem CID2745838
Molecular FormulaC15H11F3N4O3S
Molecular Weight384.34 g/mol
Exact Mass384.05
IUPAC Name3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid
SMILESCc1nnsc1-c1c(C(=O)O)c(C)nn1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H11F3N4O3S/c1-7-11(14(23)24)12(13-8(2)19-21-26-13)22(20-7)9-3-5-10(6-4-9)25-15(16,17)18/h3-6H,1-2H3,(H,23,24)
InChIKeyHMHGNAITIQIGTI-UHFFFAOYSA-N
XLogP3.60
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-phenyl-1H-pyrazole-4-carboxylic acid
CID 2745831
3,5-dimethyl-1-(4-trifluoromethoxy-phenyl)-1H-pyrazole-4-carboxylic acid
CID 66489331
5-Cyclopropyl-3-methyl-1-(3-trifluoromethoxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 67314247
5-Cyclopropyl-3-methyl-1-(4-trifluoromethoxy-phenyl)-1H-pyrazole-4-carboxylic acid
CID 67314804
3-Cyclopropyl-5-methyl-1-(3-trifluoromethoxy-phenyl)-1H-pyrazole-4-carboxylic acid
CID 67316097
5-(3,5-Dimethyl-1,2-thiazol-4-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbaldehyde
CID 124014151
N-[3-(dimethylamino)propyl]-3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 139948552
5-Cyclopentyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid
CID 155311271
5-Cyclopropyl-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazole-4-carboxylic acid
CID 155311290
1-[4-(Difluoromethoxy)phenyl]-3-methyl-5-propan-2-ylpyrazole-4-carboxylic acid
CID 155311371

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid (CID 2745838) is 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is Cc1nnsc1-c1c(C(=O)O)c(C)nn1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is HMHGNAITIQIGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O3S/c1-7-11(14(23)24)12(13-8(2)19-21-26-13)22(20-7)9-3-5-10(6-4-9)25-15(16,17)18/h3-6H,1-2H3,(H,23,24).
What are the key properties of 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid?
3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 384.34 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylthiadiazol-5-yl)-1-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 2745838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).