2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide

C13H20F3N3O — CID 95905656

IUPAC2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)N[C@@H](C(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H20F3N3O/c1-6-19-9(7-8(2)18-19)10(20)17-11(12(3,4)5)13(14,15)16/h7,11H,6H2,1-5H3,(H,17,20)/t11-/m0/s1
InChIKeyYHDLDSQLXRYUDZ-NSHDSACASA-N
MW291.32 g/mol
LogP2.92
Rot. Bonds3

About 2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide

2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide (PubChem CID 95905656) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide
PubChem CID95905656
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)N[C@@H](C(C)(C)C)C(F)(F)F
InChIInChI=1S/C13H20F3N3O/c1-6-19-9(7-8(2)18-19)10(20)17-11(12(3,4)5)13(14,15)16/h7,11H,6H2,1-5H3,(H,17,20)/t11-/m0/s1
InChIKeyYHDLDSQLXRYUDZ-NSHDSACASA-N
XLogP2.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide (CID 95905656) is 2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)N[C@@H](C(C)(C)C)C(F)(F)F.
What is the InChIKey of 2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide?
The InChIKey is YHDLDSQLXRYUDZ-NSHDSACASA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-6-19-9(7-8(2)18-19)10(20)17-11(12(3,4)5)13(14,15)16/h7,11H,6H2,1-5H3,(H,17,20)/t11-/m0/s1.
What are the key properties of 2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide?
2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide has a molecular weight of 291.32 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-N-[(2S)-1,1,1-trifluoro-3,3-dimethylbutan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 95905656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).