1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C24H22F3N3O3S — CID 112765265

IUPAC1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
InChIInChI=1S/C24H22F3N3O3S/c1-15-18-13-21(34-23(18)30(29-15)14-16-6-4-3-5-7-16)22(31)28-19-12-17(24(25,26)27)8-9-20(19)33-11-10-32-2/h3-9,12-13H,10-11,14H2,1-2H3,(H,28,31)
InChIKeyPQTNNMKGRSURMU-UHFFFAOYSA-N
MW489.52 g/mol
LogP5.75
Rot. Bonds8

About 1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 112765265) has the molecular formula C24H22F3N3O3S and a molecular weight of 489.52 g/mol. Its IUPAC name is 1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID112765265
Molecular FormulaC24H22F3N3O3S
Molecular Weight489.52 g/mol
Exact Mass489.13
IUPAC Name1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCOCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1
InChIInChI=1S/C24H22F3N3O3S/c1-15-18-13-21(34-23(18)30(29-15)14-16-6-4-3-5-7-16)22(31)28-19-12-17(24(25,26)27)8-9-20(19)33-11-10-32-2/h3-9,12-13H,10-11,14H2,1-2H3,(H,28,31)
InChIKeyPQTNNMKGRSURMU-UHFFFAOYSA-N
XLogP5.75
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 55.75
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-benzyl-N-(2,5-dimethoxyphenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 9098488
1-benzyl-N-(2-methoxyphenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 2430094
1-benzyl-N-[4-(2-methoxyethoxy)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112821607
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-4,5-dimethylthiophene-2-carboxamide
CID 78777792
1-benzyl-3-methyl-N-(2-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 112770174
1-benzyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8797532
1-benzyl-3-methyl-N-(1,3,5-trimethylpyrazol-4-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 24560325
N-(2-benzamidoethyl)-1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659947
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 17454228
N-(4,5-dimethoxy-2-methylphenyl)-1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26833140
1-benzyl-N-[2-(4-methoxyphenoxy)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8935218
methyl 3-[(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]propanoate
CID 26923771

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 112765265) is 1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is COCCOc1ccc(C(F)(F)F)cc1NC(=O)c1cc2c(C)nn(Cc3ccccc3)c2s1.
What is the InChIKey of 1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is PQTNNMKGRSURMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3S/c1-15-18-13-21(34-23(18)30(29-15)14-16-6-4-3-5-7-16)22(31)28-19-12-17(24(25,26)27)8-9-20(19)33-11-10-32-2/h3-9,12-13H,10-11,14H2,1-2H3,(H,28,31).
What are the key properties of 1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 489.52 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 112765265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).