N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide

C15H22F3N3O — CID 87087536

IUPACN-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)C(F)(F)F)n1CC1CCC1
InChIInChI=1S/C15H22F3N3O/c1-14(2,3)11-8-12(19-13(22)15(16,17)18)21(20(11)4)9-10-6-5-7-10/h8,10H,5-7,9H2,1-4H3/b19-12+
InChIKeyVAVUHWWUONERGF-XDHOZWIPSA-N
MW317.36 g/mol
LogP2.91
Rot. Bonds2

About N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide

N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide (PubChem CID 87087536) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide
PubChem CID87087536
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC NameN-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide
SMILESCn1c(C(C)(C)C)c/c(=N\C(=O)C(F)(F)F)n1CC1CCC1
InChIInChI=1S/C15H22F3N3O/c1-14(2,3)11-8-12(19-13(22)15(16,17)18)21(20(11)4)9-10-6-5-7-10/h8,10H,5-7,9H2,1-4H3/b19-12+
InChIKeyVAVUHWWUONERGF-XDHOZWIPSA-N
XLogP2.91
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide (CID 87087536) is N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide is Cn1c(C(C)(C)C)c/c(=N\C(=O)C(F)(F)F)n1CC1CCC1.
What is the InChIKey of N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide?
The InChIKey is VAVUHWWUONERGF-XDHOZWIPSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-14(2,3)11-8-12(19-13(22)15(16,17)18)21(20(11)4)9-10-6-5-7-10/h8,10H,5-7,9H2,1-4H3/b19-12+.
What are the key properties of N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide?
N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide has a molecular weight of 317.36 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-(cyclobutylmethyl)-1-methylpyrazol-3-ylidene]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87087536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).