methyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate

C16H11F3N4O3S — CID 91885837

IUPACmethyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cnn(-c2ccccn2)c1C(F)(F)F
InChIInChI=1S/C16H11F3N4O3S/c1-26-15(25)12-10(5-7-27-12)22-14(24)9-8-21-23(13(9)16(17,18)19)11-4-2-3-6-20-11/h2-8H,1H3,(H,22,24)
InChIKeyCVWRGHRVZYXRHT-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.39
Rot. Bonds4

About methyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 91885837) has the molecular formula C16H11F3N4O3S and a molecular weight of 396.35 g/mol. Its IUPAC name is methyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate
PubChem CID91885837
Molecular FormulaC16H11F3N4O3S
Molecular Weight396.35 g/mol
Exact Mass396.05
IUPAC Namemethyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cnn(-c2ccccn2)c1C(F)(F)F
InChIInChI=1S/C16H11F3N4O3S/c1-26-15(25)12-10(5-7-27-12)22-14(24)9-8-21-23(13(9)16(17,18)19)11-4-2-3-6-20-11/h2-8H,1H3,(H,22,24)
InChIKeyCVWRGHRVZYXRHT-UHFFFAOYSA-N
XLogP3.39
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-{[(2,7-Dimethylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}-2-thiophenecarboxylic acid
CID 2768093
Methyl 3-{[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}-2-thiophenecarboxylate
CID 2768085
Methyl 3-[3-methyl-1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-amido]thiophene-2-carboxylate
CID 20892702
Methyl 3-{[2-(pyridin-4-YL)-4H,5H,6H,7H,8H-pyrazolo[1,5-A][1,4]diazepine-5-carbonyl]amino}thiophene-2-carboxylate
CID 53165201
methyl 3-(6-(1H-1,2,4-triazol-1-yl)pyridazine-3-carboxamido)thiophene-2-carboxylate
CID 71805169
ethyl 1-[4-(3-pyridinyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 1472903
Methyl 3-[[2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 36129120
1-Methyl-3-(6-methyl-3-pyridinyl)-5-[[4-(trifluoromethyl)thiophene-2-carbonyl]amino]pyrazole-4-carboxylic acid
CID 59608703
Ethyl 1-(5-fluoropyridin-2-yl)-3-(2-methyl-1,3-thiazol-5-yl)-1H-pyrazole-4-carboxylate
CID 66679827
Methyl 3-[[2-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 67562461
Ethyl 1-[6-(3-ethenyl-5-methylthiophen-2-yl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118628514
Ethyl 1-[6-(3-formylthiophen-2-yl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 118628608

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate (CID 91885837) is methyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cnn(-c2ccccn2)c1C(F)(F)F.
What is the InChIKey of methyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is CVWRGHRVZYXRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4O3S/c1-26-15(25)12-10(5-7-27-12)22-14(24)9-8-21-23(13(9)16(17,18)19)11-4-2-3-6-20-11/h2-8H,1H3,(H,22,24).
What are the key properties of methyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 396.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 91885837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).