2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide

C20H23FN4O3 — CID 172888799

IUPAC2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide
SMILESC=CC(=O)N1CCC(n2cc(NC(=O)c3ccc(F)cc3OCC)cn2)CC1
InChIInChI=1S/C20H23FN4O3/c1-3-19(26)24-9-7-16(8-10-24)25-13-15(12-22-25)23-20(27)17-6-5-14(21)11-18(17)28-4-2/h3,5-6,11-13,16H,1,4,7-10H2,2H3,(H,23,27)
InChIKeyOTCWEXRQXNVYMC-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.02
Rot. Bonds6

About 2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide

2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide (PubChem CID 172888799) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide
PubChem CID172888799
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide
SMILESC=CC(=O)N1CCC(n2cc(NC(=O)c3ccc(F)cc3OCC)cn2)CC1
InChIInChI=1S/C20H23FN4O3/c1-3-19(26)24-9-7-16(8-10-24)25-13-15(12-22-25)23-20(27)17-6-5-14(21)11-18(17)28-4-2/h3,5-6,11-13,16H,1,4,7-10H2,2H3,(H,23,27)
InChIKeyOTCWEXRQXNVYMC-UHFFFAOYSA-N
XLogP3.02
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide?
The IUPAC name of 2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide (CID 172888799) is 2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide?
The canonical SMILES for 2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide is C=CC(=O)N1CCC(n2cc(NC(=O)c3ccc(F)cc3OCC)cn2)CC1.
What is the InChIKey of 2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide?
The InChIKey is OTCWEXRQXNVYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-3-19(26)24-9-7-16(8-10-24)25-13-15(12-22-25)23-20(27)17-6-5-14(21)11-18(17)28-4-2/h3,5-6,11-13,16H,1,4,7-10H2,2H3,(H,23,27).
What are the key properties of 2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide?
2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide has a molecular weight of 386.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-fluoro-N-[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 172888799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).