N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

C23H24F3N3O3 — CID 55674807

IUPACN-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCCCOc1ccc(OC)cc1NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C23H24F3N3O3/c1-4-5-11-32-21-10-9-18(31-3)13-20(21)28-22(30)19-14-27-29(15(19)2)17-8-6-7-16(12-17)23(24,25)26/h6-10,12-14H,4-5,11H2,1-3H3,(H,28,30)
InChIKeyPDUSZGRAHPGBES-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.64
Rot. Bonds8

About N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 55674807) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
PubChem CID55674807
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC NameN-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
SMILESCCCCOc1ccc(OC)cc1NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C23H24F3N3O3/c1-4-5-11-32-21-10-9-18(31-3)13-20(21)28-22(30)19-14-27-29(15(19)2)17-8-6-7-16(12-17)23(24,25)26/h6-10,12-14H,4-5,11H2,1-3H3,(H,28,30)
InChIKeyPDUSZGRAHPGBES-UHFFFAOYSA-N
XLogP5.64
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.64
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

5-cyclopropyl-N-(2,5-diethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 112819242
methyl 2-[4-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]phenoxy]acetate
CID 55722962
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
N-(2,6-diethylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 46514572
methyl 2-hydroxy-3-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]benzoate
CID 56543548
N-(3-chloro-2-methylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18206842
5-methyl-N-[4-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55788013
3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]pentanoic acid
CID 119212172
N-(3,5-difluorophenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 18290570
5-methyl-N-[4-(propylcarbamoyl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55893687
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
1-(4-bromophenyl)-N-(2,5-dimethoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 31940513

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide (CID 55674807) is N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is CCCCOc1ccc(OC)cc1NC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is PDUSZGRAHPGBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-4-5-11-32-21-10-9-18(31-3)13-20(21)28-22(30)19-14-27-29(15(19)2)17-8-6-7-16(12-17)23(24,25)26/h6-10,12-14H,4-5,11H2,1-3H3,(H,28,30).
What are the key properties of N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide?
N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxy-5-methoxyphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55674807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).