2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide

C21H21FN4O3 — CID 45169488

IUPAC2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide
SMILESCN(CC(O)c1ccccc1)C(=O)Cn1cc(NC(=O)c2ccccc2F)cn1
InChIInChI=1S/C21H21FN4O3/c1-25(13-19(27)15-7-3-2-4-8-15)20(28)14-26-12-16(11-23-26)24-21(29)17-9-5-6-10-18(17)22/h2-12,19,27H,13-14H2,1H3,(H,24,29)
InChIKeyWJYJCETVGQMQIW-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.47
Rot. Bonds7

About 2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide

2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide (PubChem CID 45169488) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide
PubChem CID45169488
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide
SMILESCN(CC(O)c1ccccc1)C(=O)Cn1cc(NC(=O)c2ccccc2F)cn1
InChIInChI=1S/C21H21FN4O3/c1-25(13-19(27)15-7-3-2-4-8-15)20(28)14-26-12-16(11-23-26)24-21(29)17-9-5-6-10-18(17)22/h2-12,19,27H,13-14H2,1H3,(H,24,29)
InChIKeyWJYJCETVGQMQIW-UHFFFAOYSA-N
XLogP2.47
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide?
The IUPAC name of 2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide (CID 45169488) is 2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide is CN(CC(O)c1ccccc1)C(=O)Cn1cc(NC(=O)c2ccccc2F)cn1.
What is the InChIKey of 2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide?
The InChIKey is WJYJCETVGQMQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-25(13-19(27)15-7-3-2-4-8-15)20(28)14-26-12-16(11-23-26)24-21(29)17-9-5-6-10-18(17)22/h2-12,19,27H,13-14H2,1H3,(H,24,29).
What are the key properties of 2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide?
2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide has a molecular weight of 396.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-[2-[(2-hydroxy-2-phenylethyl)-methylamino]-2-oxoethyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 45169488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).