2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide

C14H21ClF3N3O — CID 17020607

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)NC(C)C(C)(C)C
InChIInChI=1S/C14H21ClF3N3O/c1-7-10(15)11(14(16,17)18)20-21(7)8(2)12(22)19-9(3)13(4,5)6/h8-9H,1-6H3,(H,19,22)
InChIKeyMPYGFJBSMMHLSZ-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.98
Rot. Bonds3

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide (PubChem CID 17020607) has the molecular formula C14H21ClF3N3O and a molecular weight of 339.79 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide
PubChem CID17020607
Molecular FormulaC14H21ClF3N3O
Molecular Weight339.79 g/mol
Exact Mass339.13
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)NC(C)C(C)(C)C
InChIInChI=1S/C14H21ClF3N3O/c1-7-10(15)11(14(16,17)18)20-21(7)8(2)12(22)19-9(3)13(4,5)6/h8-9H,1-6H3,(H,19,22)
InChIKeyMPYGFJBSMMHLSZ-UHFFFAOYSA-N
XLogP3.98
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide (CID 17020607) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide is Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)NC(C)C(C)(C)C.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide?
The InChIKey is MPYGFJBSMMHLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClF3N3O/c1-7-10(15)11(14(16,17)18)20-21(7)8(2)12(22)19-9(3)13(4,5)6/h8-9H,1-6H3,(H,19,22).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide has a molecular weight of 339.79 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,3-dimethylbutan-2-yl)propanamide is sourced from PubChem (CID 17020607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).