N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide

C23H21FN4O2S — CID 30862862

IUPACN-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1c2c(nn1CC(=O)NCc1ccc(F)cc1)CSC2
InChIInChI=1S/C23H21FN4O2S/c24-18-9-6-17(7-10-18)12-25-22(30)13-28-23(19-14-31-15-20(19)27-28)26-21(29)11-8-16-4-2-1-3-5-16/h1-11H,12-15H2,(H,25,30)(H,26,29)
InChIKeyXFZUCLOWTXZYPP-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.74
Rot. Bonds7

About N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide

N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide (PubChem CID 30862862) has the molecular formula C23H21FN4O2S and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide
PubChem CID30862862
Molecular FormulaC23H21FN4O2S
Molecular Weight436.51 g/mol
Exact Mass436.14
IUPAC NameN-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)Nc1c2c(nn1CC(=O)NCc1ccc(F)cc1)CSC2
InChIInChI=1S/C23H21FN4O2S/c24-18-9-6-17(7-10-18)12-25-22(30)13-28-23(19-14-31-15-20(19)27-28)26-21(29)11-8-16-4-2-1-3-5-16/h1-11H,12-15H2,(H,25,30)(H,26,29)
InChIKeyXFZUCLOWTXZYPP-UHFFFAOYSA-N
XLogP3.74
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
CID 30862815
N-benzyl-2-[3-[(2-methoxyacetyl)amino]-4,6-dihydrothieno[3,4-c]pyrazol-2-yl]acetamide
CID 30862680
(Z)-3-(1,3-benzodioxol-5-yl)-N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]prop-2-enamide
CID 30862580
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-5-nitrofuran-2-carboxamide
CID 30862709
2,4-difluoro-N-[2-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 30862789
N-[2-[2-(benzylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-methoxybenzamide
CID 30862726
2-(3-acetamido-4,6-dihydrothieno[3,4-c]pyrazol-2-yl)-N-(furan-2-ylmethyl)acetamide
CID 30862561
N-[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]naphthalene-1-carboxamide
CID 30862636
N-benzyl-4-[2-[3-(4-fluorophenyl)prop-2-enoyl]hydrazinyl]-4-oxobutanamide
CID 3414927
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
N-[(4-fluorophenyl)methyl]-2-(3-phenylindazol-1-yl)acetamide
CID 3441862
N-[(4-fluorophenyl)methyl]-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxamide
CID 86809176

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide (CID 30862862) is N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)Nc1c2c(nn1CC(=O)NCc1ccc(F)cc1)CSC2.
What is the InChIKey of N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide?
The InChIKey is XFZUCLOWTXZYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2S/c24-18-9-6-17(7-10-18)12-25-22(30)13-28-23(19-14-31-15-20(19)27-28)26-21(29)11-8-16-4-2-1-3-5-16/h1-11H,12-15H2,(H,25,30)(H,26,29).
What are the key properties of N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide?
N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide has a molecular weight of 436.51 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 30862862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).