morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone

C26H25N5O4S — CID 122545759

IUPACmorpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1nn(-c2cccc(OCCn3cccn3)c2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H25N5O4S/c32-26(29-11-14-34-15-12-29)24-22-18-36(33)23-8-2-1-7-21(23)25(22)31(28-24)19-5-3-6-20(17-19)35-16-13-30-10-4-9-27-30/h1-10,17H,11-16,18H2
InChIKeyMZTHNUXALBFDBS-UHFFFAOYSA-N
MW503.58 g/mol
LogP2.91
Rot. Bonds6

About morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone

morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 122545759) has the molecular formula C26H25N5O4S and a molecular weight of 503.58 g/mol. Its IUPAC name is morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
PubChem CID122545759
Molecular FormulaC26H25N5O4S
Molecular Weight503.58 g/mol
Exact Mass503.16
IUPAC Namemorpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1nn(-c2cccc(OCCn3cccn3)c2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H25N5O4S/c32-26(29-11-14-34-15-12-29)24-22-18-36(33)23-8-2-1-7-21(23)25(22)31(28-24)19-5-3-6-20(17-19)35-16-13-30-10-4-9-27-30/h1-10,17H,11-16,18H2
InChIKeyMZTHNUXALBFDBS-UHFFFAOYSA-N
XLogP2.91
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The IUPAC name of morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone (CID 122545759) is morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The canonical SMILES for morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone is O=C(c1nn(-c2cccc(OCCn3cccn3)c2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The InChIKey is MZTHNUXALBFDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4S/c32-26(29-11-14-34-15-12-29)24-22-18-36(33)23-8-2-1-7-21(23)25(22)31(28-24)19-5-3-6-20(17-19)35-16-13-30-10-4-9-27-30/h1-10,17H,11-16,18H2.
What are the key properties of morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 503.58 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[5-oxo-1-[3-(2-pyrazol-1-ylethoxy)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 122545759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).