N-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C14H22F3N3O — CID 87008817

IUPACN-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C14H22F3N3O/c1-4-6-7-10(5-2)8-18-13(21)11-9-20(3)19-12(11)14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,21)
InChIKeyLGYFCMPYRFTCIV-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.39
Rot. Bonds7

About N-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 87008817) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is N-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID87008817
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC NameN-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCC(CC)CNC(=O)c1cn(C)nc1C(F)(F)F
InChIInChI=1S/C14H22F3N3O/c1-4-6-7-10(5-2)8-18-13(21)11-9-20(3)19-12(11)14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,21)
InChIKeyLGYFCMPYRFTCIV-UHFFFAOYSA-N
XLogP3.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 87008817) is N-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CCCCC(CC)CNC(=O)c1cn(C)nc1C(F)(F)F.
What is the InChIKey of N-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LGYFCMPYRFTCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-4-6-7-10(5-2)8-18-13(21)11-9-20(3)19-12(11)14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,21).
What are the key properties of N-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 305.34 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87008817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).