3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide

C21H23FN4O3 — CID 24890362

IUPAC3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCNCCO
InChIInChI=1S/C21H23FN4O3/c1-26-19(7-8-24-26)18-14-17(5-6-20(18)29-12-10-23-9-11-27)25-21(28)15-3-2-4-16(22)13-15/h2-8,13-14,23,27H,9-12H2,1H3,(H,25,28)
InChIKeyDEUWWRLNIUSWME-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.44
Rot. Bonds9

About 3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide

3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide (PubChem CID 24890362) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide
PubChem CID24890362
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCNCCO
InChIInChI=1S/C21H23FN4O3/c1-26-19(7-8-24-26)18-14-17(5-6-20(18)29-12-10-23-9-11-27)25-21(28)15-3-2-4-16(22)13-15/h2-8,13-14,23,27H,9-12H2,1H3,(H,25,28)
InChIKeyDEUWWRLNIUSWME-UHFFFAOYSA-N
XLogP2.44
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide (CID 24890362) is 3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide is Cn1nccc1-c1cc(NC(=O)c2cccc(F)c2)ccc1OCCNCCO.
What is the InChIKey of 3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide?
The InChIKey is DEUWWRLNIUSWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-26-19(7-8-24-26)18-14-17(5-6-20(18)29-12-10-23-9-11-27)25-21(28)15-3-2-4-16(22)13-15/h2-8,13-14,23,27H,9-12H2,1H3,(H,25,28).
What are the key properties of 3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide?
3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide has a molecular weight of 398.44 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[2-(2-hydroxyethylamino)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]benzamide is sourced from PubChem (CID 24890362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).