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

C20H12ClF4N3OS — CID 3907161

IUPACN-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)Nc3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C20H12ClF4N3OS/c1-10-14-9-17(18(29)26-12-5-6-16(22)15(21)8-12)30-19(14)28(27-10)13-4-2-3-11(7-13)20(23,24)25/h2-9H,1H3,(H,26,29)
InChIKeyJEPWPNRAXLFUJR-UHFFFAOYSA-N
MW453.85 g/mol
LogP6.46
Rot. Bonds3

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

N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 3907161) has the molecular formula C20H12ClF4N3OS and a molecular weight of 453.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID3907161
Molecular FormulaC20H12ClF4N3OS
Molecular Weight453.85 g/mol
Exact Mass453.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)Nc3ccc(F)c(Cl)c3)cc12
InChIInChI=1S/C20H12ClF4N3OS/c1-10-14-9-17(18(29)26-12-5-6-16(22)15(21)8-12)30-19(14)28(27-10)13-4-2-3-11(7-13)20(23,24)25/h2-9H,1H3,(H,26,29)
InChIKeyJEPWPNRAXLFUJR-UHFFFAOYSA-N
XLogP6.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.85
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 2377131
N-(3-acetamido-4-methylphenyl)-1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 55784656
N-(4-carbamoyl-3-methylphenyl)-1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 56518324
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-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 2328097
N-(3-fluorophenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53008862
N-[5-[(4-chlorophenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 1468170
N-(3-methoxyphenyl)-3-methyl-1-(3-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 2005840
3-methyl-N-[4-(methylcarbamoylamino)phenyl]-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 46540625
1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 2363675
1-(4-bromophenyl)-N-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 3882124
N-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 66819670

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 3907161) is N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)Nc3ccc(F)c(Cl)c3)cc12.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is JEPWPNRAXLFUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N3OS/c1-10-14-9-17(18(29)26-12-5-6-16(22)15(21)8-12)30-19(14)28(27-10)13-4-2-3-11(7-13)20(23,24)25/h2-9H,1H3,(H,26,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 453.85 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 3907161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).