(3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone

C26H32FN5O4 — CID 68608149

IUPAC(3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone
SMILESCNCCN1CCN(C(C)=O)CC1.O=C(O)N1N=C2c3cc(F)ccc3OC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C17H13FN2O3.C9H19N3O/c18-11-6-7-14-12(8-11)15-13(9-23-14)16(20(19-15)17(21)22)10-4-2-1-3-5-10;1-9(13)12-7-5-11(6-8-12)4-3-10-2/h1-8,13,16H,9H2,(H,21,22);10H,3-8H2,1-2H3/t13-,16+;/m0./s1
InChIKeyTYLXBOLRASELSF-MELYUZJYSA-N
MW497.57 g/mol
LogP2.64
Rot. Bonds4

About (3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone

(3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone (PubChem CID 68608149) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is (3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name(3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone
PubChem CID68608149
Molecular FormulaC26H32FN5O4
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name(3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone
SMILESCNCCN1CCN(C(C)=O)CC1.O=C(O)N1N=C2c3cc(F)ccc3OC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C17H13FN2O3.C9H19N3O/c18-11-6-7-14-12(8-11)15-13(9-23-14)16(20(19-15)17(21)22)10-4-2-1-3-5-10;1-9(13)12-7-5-11(6-8-12)4-3-10-2/h1-8,13,16H,9H2,(H,21,22);10H,3-8H2,1-2H3/t13-,16+;/m0./s1
InChIKeyTYLXBOLRASELSF-MELYUZJYSA-N
XLogP2.64
TPSA97.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of (3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone (CID 68608149) is (3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for (3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for (3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone is CNCCN1CCN(C(C)=O)CC1.O=C(O)N1N=C2c3cc(F)ccc3OC[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone?
The InChIKey is TYLXBOLRASELSF-MELYUZJYSA-N. The full InChI is InChI=1S/C17H13FN2O3.C9H19N3O/c18-11-6-7-14-12(8-11)15-13(9-23-14)16(20(19-15)17(21)22)10-4-2-1-3-5-10;1-9(13)12-7-5-11(6-8-12)4-3-10-2/h1-8,13,16H,9H2,(H,21,22);10H,3-8H2,1-2H3/t13-,16+;/m0./s1.
What are the key properties of (3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone?
(3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone has a molecular weight of 497.57 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR)-8-fluoro-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]pyrazole-2-carboxylic acid;1-[4-[2-(methylamino)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 68608149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).