N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C18H22F3N3O2 — CID 87020315

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C18H22F3N3O2/c1-17(2,3)12-5-7-13(8-6-12)26-10-9-22-16(25)14-11-24(4)23-15(14)18(19,20)21/h5-8,11H,9-10H2,1-4H3,(H,22,25)
InChIKeyNQDZAMXNAFRRHE-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.55
Rot. Bonds5

About N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 87020315) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID87020315
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCn1cc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)n1
InChIInChI=1S/C18H22F3N3O2/c1-17(2,3)12-5-7-13(8-6-12)26-10-9-22-16(25)14-11-24(4)23-15(14)18(19,20)21/h5-8,11H,9-10H2,1-4H3,(H,22,25)
InChIKeyNQDZAMXNAFRRHE-UHFFFAOYSA-N
XLogP3.55
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclopropylmethoxy)propyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008797
N-[2-(4-tert-butylphenoxy)ethyl]-2-chlorobenzamide
CID 27861720
N-(4-tert-butylphenyl)-N,1-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86828280
1-methyl-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87041161
N-[2-(4-tert-butylphenoxy)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 26662426
N-[2-(4-tert-butylphenoxy)ethyl]-2-methylsulfonylbenzamide
CID 31308822
N-[2-(4-tert-butylphenoxy)ethyl]furan-3-carboxamide
CID 24532323
N-[2-(4-tert-butylphenoxy)ethyl]-2-chloro-6-fluorobenzamide
CID 39952297
N-[(5-ethylthiophen-2-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008846
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87020440
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
2-(2-amino-2-oxoethyl)sulfanyl-N-[2-(4-tert-butylphenoxy)ethyl]pyridine-3-carboxamide
CID 9490188

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 87020315) is N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is Cn1cc(C(=O)NCCOc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)n1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NQDZAMXNAFRRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-17(2,3)12-5-7-13(8-6-12)26-10-9-22-16(25)14-11-24(4)23-15(14)18(19,20)21/h5-8,11H,9-10H2,1-4H3,(H,22,25).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 369.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 87020315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).