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

C22H21FN4O3S2 — CID 33426862

IUPAC1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C22H21FN4O3S2/c1-14-3-9-18(10-4-14)32(29,30)25-12-11-24-21(28)20-13-19-15(2)26-27(22(19)31-20)17-7-5-16(23)6-8-17/h3-10,13,25H,11-12H2,1-2H3,(H,24,28)
InChIKeyYZPJMBYOWIRJLI-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.55
Rot. Bonds7

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

1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 33426862) has the molecular formula C22H21FN4O3S2 and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID33426862
Molecular FormulaC22H21FN4O3S2
Molecular Weight472.57 g/mol
Exact Mass472.10
IUPAC Name1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1
InChIInChI=1S/C22H21FN4O3S2/c1-14-3-9-18(10-4-14)32(29,30)25-12-11-24-21(28)20-13-19-15(2)26-27(22(19)31-20)17-7-5-16(23)6-8-17/h3-10,13,25H,11-12H2,1-2H3,(H,24,28)
InChIKeyYZPJMBYOWIRJLI-UHFFFAOYSA-N
XLogP3.55
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-N-(2-hydroxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78794561
N-(3-aminobutyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119494763
methyl 2-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]acetate
CID 27682291
N-(3-ethoxypropyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24502697
1-(4-fluorophenyl)-3-methyl-N-(2-piperazin-1-ylethyl)thieno[3,2-d]pyrazole-5-carboxamide;hydrochloride
CID 119444771
1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 60544842
1-(4-fluorophenyl)-N-[[2-(methanesulfonamido)phenyl]methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 46476514
2-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]ethylcarbamic acid
CID 66819117
1-(4-fluorophenyl)-3-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 55433332
N-[2-[benzyl(ethyl)amino]ethyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 53020512
1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 46636549
1-(4-fluorophenyl)-3-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 46462449

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 33426862) is 1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1ccc(S(=O)(=O)NCCNC(=O)c2cc3c(C)nn(-c4ccc(F)cc4)c3s2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is YZPJMBYOWIRJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S2/c1-14-3-9-18(10-4-14)32(29,30)25-12-11-24-21(28)20-13-19-15(2)26-27(22(19)31-20)17-7-5-16(23)6-8-17/h3-10,13,25H,11-12H2,1-2H3,(H,24,28).
What are the key properties of 1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 33426862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).