2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide

C21H25FN4O3 — CID 91915322

IUPAC2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1nc(C2CCN(C(=O)c3cccc(F)c3)CC2)c2c1CCOC2
InChIInChI=1S/C21H25FN4O3/c1-23-19(27)12-26-18-7-10-29-13-17(18)20(24-26)14-5-8-25(9-6-14)21(28)15-3-2-4-16(22)11-15/h2-4,11,14H,5-10,12-13H2,1H3,(H,23,27)
InChIKeyWQLQGRHDIPITAR-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.86
Rot. Bonds4

About 2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide

2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide (PubChem CID 91915322) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide
PubChem CID91915322
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC Name2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide
SMILESCNC(=O)Cn1nc(C2CCN(C(=O)c3cccc(F)c3)CC2)c2c1CCOC2
InChIInChI=1S/C21H25FN4O3/c1-23-19(27)12-26-18-7-10-29-13-17(18)20(24-26)14-5-8-25(9-6-14)21(28)15-3-2-4-16(22)11-15/h2-4,11,14H,5-10,12-13H2,1H3,(H,23,27)
InChIKeyWQLQGRHDIPITAR-UHFFFAOYSA-N
XLogP1.86
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide?
The IUPAC name of 2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide (CID 91915322) is 2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide is CNC(=O)Cn1nc(C2CCN(C(=O)c3cccc(F)c3)CC2)c2c1CCOC2.
What is the InChIKey of 2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide?
The InChIKey is WQLQGRHDIPITAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-23-19(27)12-26-18-7-10-29-13-17(18)20(24-26)14-5-8-25(9-6-14)21(28)15-3-2-4-16(22)11-15/h2-4,11,14H,5-10,12-13H2,1H3,(H,23,27).
What are the key properties of 2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide?
2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide has a molecular weight of 400.45 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(3-fluorobenzoyl)piperidin-4-yl]-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]-N-methylacetamide is sourced from PubChem (CID 91915322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).