1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C26H23F3N4O3 — CID 60532448

IUPAC1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)NCc3ccc(OCCOc4ccccc4)nc3)c2C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N4O3/c1-18-7-10-20(11-8-18)33-24(26(27,28)29)22(17-32-33)25(34)31-16-19-9-12-23(30-15-19)36-14-13-35-21-5-3-2-4-6-21/h2-12,15,17H,13-14,16H2,1H3,(H,31,34)
InChIKeyCUUPPQKLSGGPIG-UHFFFAOYSA-N
MW496.49 g/mol
LogP4.98
Rot. Bonds9

About 1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 60532448) has the molecular formula C26H23F3N4O3 and a molecular weight of 496.49 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID60532448
Molecular FormulaC26H23F3N4O3
Molecular Weight496.49 g/mol
Exact Mass496.17
IUPAC Name1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)NCc3ccc(OCCOc4ccccc4)nc3)c2C(F)(F)F)cc1
InChIInChI=1S/C26H23F3N4O3/c1-18-7-10-20(11-8-18)33-24(26(27,28)29)22(17-32-33)25(34)31-16-19-9-12-23(30-15-19)36-14-13-35-21-5-3-2-4-6-21/h2-12,15,17H,13-14,16H2,1H3,(H,31,34)
InChIKeyCUUPPQKLSGGPIG-UHFFFAOYSA-N
XLogP4.98
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 30767998
N-[(6-methoxynaphthalen-2-yl)methyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46552744
N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46666819
2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119236703
N-[3-[benzyl(methyl)amino]propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46549460
N-[3-(methylamino)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119433288
2-[6-[[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]methyl]naphthalen-2-yl]oxyacetic acid
CID 10118010
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55858499
N-(4-methoxybutan-2-yl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 71685118
N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119508538

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 60532448) is 1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)NCc3ccc(OCCOc4ccccc4)nc3)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CUUPPQKLSGGPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O3/c1-18-7-10-20(11-8-18)33-24(26(27,28)29)22(17-32-33)25(34)31-16-19-9-12-23(30-15-19)36-14-13-35-21-5-3-2-4-6-21/h2-12,15,17H,13-14,16H2,1H3,(H,31,34).
What are the key properties of 1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 496.49 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 60532448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).