N-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C13H17ClF3N3O — CID 17020766

IUPACN-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C13H17ClF3N3O/c1-12(2,3)18-8(21)6-20-10(7-4-5-7)9(14)11(19-20)13(15,16)17/h7H,4-6H2,1-3H3,(H,18,21)
InChIKeyDXDYCOWAIQJZDF-UHFFFAOYSA-N
MW323.75 g/mol
LogP3.35
Rot. Bonds3

About N-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 17020766) has the molecular formula C13H17ClF3N3O and a molecular weight of 323.75 g/mol. Its IUPAC name is N-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID17020766
Molecular FormulaC13H17ClF3N3O
Molecular Weight323.75 g/mol
Exact Mass323.10
IUPAC NameN-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C13H17ClF3N3O/c1-12(2,3)18-8(21)6-20-10(7-4-5-7)9(14)11(19-20)13(15,16)17/h7H,4-6H2,1-3H3,(H,18,21)
InChIKeyDXDYCOWAIQJZDF-UHFFFAOYSA-N
XLogP3.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 17020766) is N-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is CC(C)(C)NC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of N-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is DXDYCOWAIQJZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O/c1-12(2,3)18-8(21)6-20-10(7-4-5-7)9(14)11(19-20)13(15,16)17/h7H,4-6H2,1-3H3,(H,18,21).
What are the key properties of N-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 323.75 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 17020766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).