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

C26H28N4O3S — CID 122545716

IUPACmorpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1nn(-c2ccc(CN3CCCC3)cc2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H28N4O3S/c31-26(29-13-15-33-16-14-29)24-22-18-34(32)23-6-2-1-5-21(23)25(22)30(27-24)20-9-7-19(8-10-20)17-28-11-3-4-12-28/h1-2,5-10H,3-4,11-18H2
InChIKeyDXASCUVXSKUTPG-UHFFFAOYSA-N
MW476.60 g/mol
LogP3.23
Rot. Bonds4

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

morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 122545716) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
PubChem CID122545716
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Namemorpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1nn(-c2ccc(CN3CCCC3)cc2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C26H28N4O3S/c31-26(29-13-15-33-16-14-29)24-22-18-34(32)23-6-2-1-5-21(23)25(22)30(27-24)20-9-7-19(8-10-20)17-28-11-3-4-12-28/h1-2,5-10H,3-4,11-18H2
InChIKeyDXASCUVXSKUTPG-UHFFFAOYSA-N
XLogP3.23
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The IUPAC name of morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone (CID 122545716) is morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The canonical SMILES for morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone is O=C(c1nn(-c2ccc(CN3CCCC3)cc2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The InChIKey is DXASCUVXSKUTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c31-26(29-13-15-33-16-14-29)24-22-18-34(32)23-6-2-1-5-21(23)25(22)30(27-24)20-9-7-19(8-10-20)17-28-11-3-4-12-28/h1-2,5-10H,3-4,11-18H2.
What are the key properties of morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 476.60 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[5-oxo-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 122545716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).