N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide

C14H21ClF3N3O — CID 19325921

IUPACN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C14H21ClF3N3O/c1-4-10(5-2)13(22)19-7-6-8-21-9(3)11(15)12(20-21)14(16,17)18/h10H,4-8H2,1-3H3,(H,19,22)
InChIKeyZZKOVNXHTHCOLS-UHFFFAOYSA-N
MW339.79 g/mol
LogP3.81
Rot. Bonds7

About N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide (PubChem CID 19325921) has the molecular formula C14H21ClF3N3O and a molecular weight of 339.79 g/mol. Its IUPAC name is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide
PubChem CID19325921
Molecular FormulaC14H21ClF3N3O
Molecular Weight339.79 g/mol
Exact Mass339.13
IUPAC NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C14H21ClF3N3O/c1-4-10(5-2)13(22)19-7-6-8-21-9(3)11(15)12(20-21)14(16,17)18/h10H,4-8H2,1-3H3,(H,19,22)
InChIKeyZZKOVNXHTHCOLS-UHFFFAOYSA-N
XLogP3.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-N-(2-methoxy-ethyl)-acetamide
CID 645072
N-(butan-2-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 3124864
N-(tert-butyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazolyl]acetamide
CID 744102
N-{3-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}cyclopentanecarboxamide
CID 2970594
N-butyl-2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 4037655
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(1-methylpiperidin-4-yl)propanamide
CID 19575395
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 1548671
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N,N-diethylacetamide
CID 3455021
N-[1-(1,3,5-trimethylpyrazol-4-yl)ethyl]cyclopropanecarboxamide
CID 47452820
N-isobutyl-1-isopropyl-5-methyl-3-(trifluoromethyl
CID 49670283
N-isopentyl-1-isopropyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 49675662
(2S)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-propan-2-ylpiperidin-4-yl)propanamide
CID 51390380

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide?
The IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide (CID 19325921) is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide.
What is the SMILES notation for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide?
The canonical SMILES for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide is CCC(CC)C(=O)NCCCn1nc(C(F)(F)F)c(Cl)c1C.
What is the InChIKey of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide?
The InChIKey is ZZKOVNXHTHCOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClF3N3O/c1-4-10(5-2)13(22)19-7-6-8-21-9(3)11(15)12(20-21)14(16,17)18/h10H,4-8H2,1-3H3,(H,19,22).
What are the key properties of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide?
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide has a molecular weight of 339.79 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-2-ethylbutanamide is sourced from PubChem (CID 19325921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).