1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H19F6N3O2 — CID 30767998

IUPAC1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)NCc3ccc(COCC(F)(F)F)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C22H19F6N3O2/c1-14-2-8-17(9-3-14)31-19(22(26,27)28)18(11-30-31)20(32)29-10-15-4-6-16(7-5-15)12-33-13-21(23,24)25/h2-9,11H,10,12-13H2,1H3,(H,29,32)
InChIKeyHDLIZXCYSZAKFW-UHFFFAOYSA-N
MW471.40 g/mol
LogP5.21
Rot. Bonds7

About 1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 30767998) has the molecular formula C22H19F6N3O2 and a molecular weight of 471.40 g/mol. Its IUPAC name is 1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID30767998
Molecular FormulaC22H19F6N3O2
Molecular Weight471.40 g/mol
Exact Mass471.14
IUPAC Name1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)NCc3ccc(COCC(F)(F)F)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C22H19F6N3O2/c1-14-2-8-17(9-3-14)31-19(22(26,27)28)18(11-30-31)20(32)29-10-15-4-6-16(7-5-15)12-33-13-21(23,24)25/h2-9,11H,10,12-13H2,1H3,(H,29,32)
InChIKeyHDLIZXCYSZAKFW-UHFFFAOYSA-N
XLogP5.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-[[4-(ethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46597950
1-(3-chlorophenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33103491
N-[(6-methoxynaphthalen-2-yl)methyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46552744
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46666819
1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 60532448
N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955
N-[3-(methylamino)propyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 119433288
2-methyl-3-[[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 119236703
N-[2-(ethylamino)ethyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 119508538
N-[[4-(ethoxymethyl)phenyl]methyl]-1-(6-methoxypyridazin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 37357760
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 87446352
N-(4-methylpentyl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 43060647

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 30767998) is 1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)NCc3ccc(COCC(F)(F)F)cc3)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HDLIZXCYSZAKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O2/c1-14-2-8-17(9-3-14)31-19(22(26,27)28)18(11-30-31)20(32)29-10-15-4-6-16(7-5-15)12-33-13-21(23,24)25/h2-9,11H,10,12-13H2,1H3,(H,29,32).
What are the key properties of 1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 471.40 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 30767998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).