5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide

C12H13F3N4O3 — CID 138016935

IUPAC5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide
SMILESCn1ccc(-c2cc(C(=O)NCC(C)(O)C(F)(F)F)no2)n1
InChIInChI=1S/C12H13F3N4O3/c1-11(21,12(13,14)15)6-16-10(20)8-5-9(22-18-8)7-3-4-19(2)17-7/h3-5,21H,6H2,1-2H3,(H,16,20)
InChIKeyCCEVBWVHYHMIQX-UHFFFAOYSA-N
MW318.25 g/mol
LogP1.12
Rot. Bonds4

About 5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide

5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide (PubChem CID 138016935) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.25 g/mol. Its IUPAC name is 5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide
PubChem CID138016935
Molecular FormulaC12H13F3N4O3
Molecular Weight318.25 g/mol
Exact Mass318.09
IUPAC Name5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide
SMILESCn1ccc(-c2cc(C(=O)NCC(C)(O)C(F)(F)F)no2)n1
InChIInChI=1S/C12H13F3N4O3/c1-11(21,12(13,14)15)6-16-10(20)8-5-9(22-18-8)7-3-4-19(2)17-7/h3-5,21H,6H2,1-2H3,(H,16,20)
InChIKeyCCEVBWVHYHMIQX-UHFFFAOYSA-N
XLogP1.12
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-prop-1-en-2-yl-1,2-oxazole-3-carboxamide
CID 146220506
5-ethyl-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 146220606
(5-ethylisoxazol-3-yl)-N-{1-[(4-fluorophenyl)methyl]pyrazol-4-yl}carboxamide
CID 15988751
N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-5-propylisoxazole-3-carboxamide
CID 16188849
3-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-N-methyl-1,2-oxazole-3,5-dicarboxamide
CID 146230176
5-(1-Ethyl-1H-pyrazol-3-YL)isoxazole-3-carboxylic acid
CID 19620908
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 16003452
N-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 51391532
5-cyclopropyl-N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)isoxazole-3-carboxamide
CID 71808052
N-[2-(cycloheptylamino)cyclobutyl]-5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
CID 76425535
N-(1-ethylcyclobutyl)-5-(1-methylpyrazol-3-yl)-1,2-oxazole-3-carboxamide
CID 138016887
N-[(3,5-dimethylphenyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-1,2-oxazole-3-carboxamide
CID 138017031

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide (CID 138016935) is 5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide is Cn1ccc(-c2cc(C(=O)NCC(C)(O)C(F)(F)F)no2)n1.
What is the InChIKey of 5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide?
The InChIKey is CCEVBWVHYHMIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c1-11(21,12(13,14)15)6-16-10(20)8-5-9(22-18-8)7-3-4-19(2)17-7/h3-5,21H,6H2,1-2H3,(H,16,20).
What are the key properties of 5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide?
5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide has a molecular weight of 318.25 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-3-yl)-N-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 138016935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).