1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

C12H18F3N3O — CID 86833630

IUPAC1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C12H18F3N3O/c1-11(2,3)18-8-9(7-16-18)10(19)17(4)6-5-12(13,14)15/h7-8H,5-6H2,1-4H3
InChIKeyMXQQLCTUBWDRLM-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.66
Rot. Bonds3

About 1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide

1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (PubChem CID 86833630) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
PubChem CID86833630
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
SMILESCN(CCC(F)(F)F)C(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C12H18F3N3O/c1-11(2,3)18-8-9(7-16-18)10(19)17(4)6-5-12(13,14)15/h7-8H,5-6H2,1-4H3
InChIKeyMXQQLCTUBWDRLM-UHFFFAOYSA-N
XLogP2.66
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide (CID 86833630) is 1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is CN(CCC(F)(F)F)C(=O)c1cnn(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
The InChIKey is MXQQLCTUBWDRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-11(2,3)18-8-9(7-16-18)10(19)17(4)6-5-12(13,14)15/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide?
1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide has a molecular weight of 277.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-methyl-N-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86833630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).