N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

C21H21F3N4O2 — CID 55717058

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C21H21F3N4O2/c1-13-5-4-6-14(2)19(13)30-10-9-25-20(29)17-12-27-28(15(17)3)18-8-7-16(11-26-18)21(22,23)24/h4-8,11-12H,9-10H2,1-3H3,(H,25,29)
InChIKeySCYXECGOZYAOCF-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.02
Rot. Bonds6

About N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide

N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 55717058) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID55717058
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCc1cccc(C)c1OCCNC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C
InChIInChI=1S/C21H21F3N4O2/c1-13-5-4-6-14(2)19(13)30-10-9-25-20(29)17-12-27-28(15(17)3)18-8-7-16(11-26-18)21(22,23)24/h4-8,11-12H,9-10H2,1-3H3,(H,25,29)
InChIKeySCYXECGOZYAOCF-UHFFFAOYSA-N
XLogP4.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methylphenoxy)ethyl]-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46430009
5-methyl-N-[(3-methylthiophen-2-yl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 32992071
5-methyl-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 34761380
N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 110000971
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 55635689
N-(3-ethoxypropyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 39045341
N-[(5-bromothiophen-2-yl)methyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 32822847
N-(3-aminobutyl)-5-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 119497605
N-[(2,4-dichlorophenyl)methyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 55512167
N-ethyl-5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 25331750
N-methoxy-N,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46577649
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46446838

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 55717058) is N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is Cc1cccc(C)c1OCCNC(=O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is SCYXECGOZYAOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-13-5-4-6-14(2)19(13)30-10-9-25-20(29)17-12-27-28(15(17)3)18-8-7-16(11-26-18)21(22,23)24/h4-8,11-12H,9-10H2,1-3H3,(H,25,29).
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55717058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).