2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide

C9H12F3N3O — CID 175710530

IUPAC2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide
SMILESCC[C@H](NC(=O)c1ccnn1C)C(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-3-7(9(10,11)12)14-8(16)6-4-5-13-15(6)2/h4-5,7H,3H2,1-2H3,(H,14,16)/t7-/m0/s1
InChIKeyHLEHYAQKINDFFJ-ZETCQYMHSA-N
MW235.21 g/mol
LogP1.49
Rot. Bonds3

About 2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide

2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide (PubChem CID 175710530) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide
PubChem CID175710530
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide
SMILESCC[C@H](NC(=O)c1ccnn1C)C(F)(F)F
InChIInChI=1S/C9H12F3N3O/c1-3-7(9(10,11)12)14-8(16)6-4-5-13-15(6)2/h4-5,7H,3H2,1-2H3,(H,14,16)/t7-/m0/s1
InChIKeyHLEHYAQKINDFFJ-ZETCQYMHSA-N
XLogP1.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide (CID 175710530) is 2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide is CC[C@H](NC(=O)c1ccnn1C)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide?
The InChIKey is HLEHYAQKINDFFJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-3-7(9(10,11)12)14-8(16)6-4-5-13-15(6)2/h4-5,7H,3H2,1-2H3,(H,14,16)/t7-/m0/s1.
What are the key properties of 2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide?
2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide has a molecular weight of 235.21 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 175710530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).