1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C23H21FN4O3S — CID 46636549

IUPAC1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)CNC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C23H21FN4O3S/c1-13-4-9-19(31-3)18(10-13)26-21(29)12-25-22(30)20-11-17-14(2)27-28(23(17)32-20)16-7-5-15(24)6-8-16/h4-11H,12H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyAVGZTTIMIVQLKA-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.22
Rot. Bonds6

About 1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 46636549) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID46636549
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)CNC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C23H21FN4O3S/c1-13-4-9-19(31-3)18(10-13)26-21(29)12-25-22(30)20-11-17-14(2)27-28(23(17)32-20)16-7-5-15(24)6-8-16/h4-11H,12H2,1-3H3,(H,25,30)(H,26,29)
InChIKeyAVGZTTIMIVQLKA-UHFFFAOYSA-N
XLogP4.22
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]acetate
CID 27682291
1-(4-fluorophenyl)-3-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 60544842
(2-methoxy-5-methylphenyl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 7604792
1-(4-fluorophenyl)-N-(2-hydroxyethyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 78794561
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-(4-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 2012927
N-(3-aminopropyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119404788
N-(2-methoxyphenyl)-3-methyl-1-(3-methylphenyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 3350386
1-(4-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 3582348
N-(3-ethoxypropyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24502697
1-(4-fluorophenyl)-3-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 33426862
N-(3-aminobutyl)-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119494763
N-(5-acetamido-2-methoxyphenyl)-3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxamide
CID 42091924

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 46636549) is 1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is COc1ccc(C)cc1NC(=O)CNC(=O)c1cc2c(C)nn(-c3ccc(F)cc3)c2s1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is AVGZTTIMIVQLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-13-4-9-19(31-3)18(10-13)26-21(29)12-25-22(30)20-11-17-14(2)27-28(23(17)32-20)16-7-5-15(24)6-8-16/h4-11H,12H2,1-3H3,(H,25,30)(H,26,29).
What are the key properties of 1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?
1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 46636549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).