N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide

C21H14Cl2F3N3OS — CID 2377131

IUPACN-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCc3ccc(Cl)cc3Cl)cc12
InChIInChI=1S/C21H14Cl2F3N3OS/c1-11-16-9-18(19(30)27-10-12-5-6-14(22)8-17(12)23)31-20(16)29(28-11)15-4-2-3-13(7-15)21(24,25)26/h2-9H,10H2,1H3,(H,27,30)
InChIKeyMNELQAMXSLRSDD-UHFFFAOYSA-N
MW484.33 g/mol
LogP6.65
Rot. Bonds4

About N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide

N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 2377131) has the molecular formula C21H14Cl2F3N3OS and a molecular weight of 484.33 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID2377131
Molecular FormulaC21H14Cl2F3N3OS
Molecular Weight484.33 g/mol
Exact Mass483.02
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCc3ccc(Cl)cc3Cl)cc12
InChIInChI=1S/C21H14Cl2F3N3OS/c1-11-16-9-18(19(30)27-10-12-5-6-14(22)8-17(12)23)31-20(16)29(28-11)15-4-2-3-13(7-15)21(24,25)26/h2-9H,10H2,1H3,(H,27,30)
InChIKeyMNELQAMXSLRSDD-UHFFFAOYSA-N
XLogP6.65
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.33
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 3907161
N-[(2,4-dichlorophenyl)methyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 26018814
N-(2-acetamidoethyl)-1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 27740679
N-[(2-fluorophenyl)methyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 9107251
1-[(2,4-dichlorophenyl)methyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 26585562
1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 2363675
N-[(2S)-1-aminopropan-2-yl]-1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 120508597
3-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 5129411
N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 55577361
3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 55811805
1-(3-chlorophenyl)-3-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 17476188
N-[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2328097

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 2377131) is N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCc3ccc(Cl)cc3Cl)cc12.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is MNELQAMXSLRSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3N3OS/c1-11-16-9-18(19(30)27-10-12-5-6-14(22)8-17(12)23)31-20(16)29(28-11)15-4-2-3-13(7-15)21(24,25)26/h2-9H,10H2,1H3,(H,27,30).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 484.33 g/mol, XLogP of 6.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 2377131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).