4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

C14H19ClF3N3O — CID 4769852

IUPAC4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2CCCCCCC2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C14H19ClF3N3O/c1-21-12(14(16,17)18)10(15)11(20-21)13(22)19-9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3,(H,19,22)
InChIKeyAJHYUTXQENIQPJ-UHFFFAOYSA-N
MW337.77 g/mol
LogP3.93
Rot. Bonds2

About 4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide

4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 4769852) has the molecular formula C14H19ClF3N3O and a molecular weight of 337.77 g/mol. Its IUPAC name is 4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID4769852
Molecular FormulaC14H19ClF3N3O
Molecular Weight337.77 g/mol
Exact Mass337.12
IUPAC Name4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NC2CCCCCCC2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C14H19ClF3N3O/c1-21-12(14(16,17)18)10(15)11(20-21)13(22)19-9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3,(H,19,22)
InChIKeyAJHYUTXQENIQPJ-UHFFFAOYSA-N
XLogP3.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 4769852) is 4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is Cn1nc(C(=O)NC2CCCCCCC2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is AJHYUTXQENIQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N3O/c1-21-12(14(16,17)18)10(15)11(20-21)13(22)19-9-7-5-3-2-4-6-8-9/h9H,2-8H2,1H3,(H,19,22).
What are the key properties of 4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 337.77 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclooctyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 4769852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).