1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide

C22H20FN3O3S2 — CID 55433332

IUPAC1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C22H20FN3O3S2/c1-13(15-4-10-18(11-5-15)31(3,28)29)24-21(27)20-12-19-14(2)25-26(22(19)30-20)17-8-6-16(23)7-9-17/h4-13H,1-3H3,(H,24,27)
InChIKeyKPNPCHDVWSQOPU-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.43
Rot. Bonds5

About 1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide

1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 55433332) has the molecular formula C22H20FN3O3S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID55433332
Molecular FormulaC22H20FN3O3S2
Molecular Weight457.55 g/mol
Exact Mass457.09
IUPAC Name1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c2sc(C(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)cc12
InChIInChI=1S/C22H20FN3O3S2/c1-13(15-4-10-18(11-5-15)31(3,28)29)24-21(27)20-12-19-14(2)25-26(22(19)30-20)17-8-6-16(23)7-9-17/h4-13H,1-3H3,(H,24,27)
InChIKeyKPNPCHDVWSQOPU-UHFFFAOYSA-N
XLogP4.43
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-3-methyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 95053217
1-(4-fluorophenyl)-3-methyl-N-[1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 55736541
1,3-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 41448100
3-methyl-1-phenyl-N-[(1R)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096780
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 29096781
N-(3-aminobutyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119494763
1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 33426862
methyl 3-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]-3-(4-methoxyphenyl)propanoate
CID 134015748
1-(4-fluorophenyl)-N-(2-hydroxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78794561
methyl 2-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]acetate
CID 27682291
2-methylpropyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 39903158
N-(4-carbamoylphenyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 8885373

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 55433332) is 1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NC(C)c3ccc(S(C)(=O)=O)cc3)cc12.
What is the InChIKey of 1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is KPNPCHDVWSQOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3S2/c1-13(15-4-10-18(11-5-15)31(3,28)29)24-21(27)20-12-19-14(2)25-26(22(19)30-20)17-8-6-16(23)7-9-17/h4-13H,1-3H3,(H,24,27).
What are the key properties of 1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 457.55 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 55433332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).