N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide

C21H18N4O3S — CID 17481130

IUPACN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESO=C(CNC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)NCc1ccco1
InChIInChI=1S/C21H18N4O3S/c26-20(22-13-16-8-4-10-28-16)14-23-21(27)18-12-17(19-9-5-11-29-19)24-25(18)15-6-2-1-3-7-15/h1-12H,13-14H2,(H,22,26)(H,23,27)
InChIKeyOVFGTSGJJDQZOW-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.24
Rot. Bonds7

About N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide

N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 17481130) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID17481130
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESO=C(CNC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)NCc1ccco1
InChIInChI=1S/C21H18N4O3S/c26-20(22-13-16-8-4-10-28-16)14-23-21(27)18-12-17(19-9-5-11-29-19)24-25(18)15-6-2-1-3-7-15/h1-12H,13-14H2,(H,22,26)(H,23,27)
InChIKeyOVFGTSGJJDQZOW-UHFFFAOYSA-N
XLogP3.24
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide (CID 17481130) is N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is O=C(CNC(=O)c1cc(-c2cccs2)nn1-c1ccccc1)NCc1ccco1.
What is the InChIKey of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is OVFGTSGJJDQZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c26-20(22-13-16-8-4-10-28-16)14-23-21(27)18-12-17(19-9-5-11-29-19)24-25(18)15-6-2-1-3-7-15/h1-12H,13-14H2,(H,22,26)(H,23,27).
What are the key properties of N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide?
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 406.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 17481130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).