morpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone

C25H30N4O4S — CID 123286251

IUPACmorpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1nn(C=C2CCN(C3CCOCC3)C2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C25H30N4O4S/c30-25(27-9-13-33-14-10-27)23-21-17-34(31)22-4-2-1-3-20(22)24(21)29(26-23)16-18-5-8-28(15-18)19-6-11-32-12-7-19/h1-4,16,19H,5-15,17H2
InChIKeyNPRNFGFNNGQYPV-UHFFFAOYSA-N
MW482.61 g/mol
LogP2.37
Rot. Bonds3

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

morpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 123286251) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is morpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
PubChem CID123286251
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Namemorpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone
SMILESO=C(c1nn(C=C2CCN(C3CCOCC3)C2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1
InChIInChI=1S/C25H30N4O4S/c30-25(27-9-13-33-14-10-27)23-21-17-34(31)22-4-2-1-3-20(22)24(21)29(26-23)16-18-5-8-28(15-18)19-6-11-32-12-7-19/h1-4,16,19H,5-15,17H2
InChIKeyNPRNFGFNNGQYPV-UHFFFAOYSA-N
XLogP2.37
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The IUPAC name of morpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone (CID 123286251) is morpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone.
What is the SMILES notation for morpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The canonical SMILES for morpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone is O=C(c1nn(C=C2CCN(C3CCOCC3)C2)c2c1CS(=O)c1ccccc1-2)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
The InChIKey is NPRNFGFNNGQYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S/c30-25(27-9-13-33-14-10-27)23-21-17-34(31)22-4-2-1-3-20(22)24(21)29(26-23)16-18-5-8-28(15-18)19-6-11-32-12-7-19/h1-4,16,19H,5-15,17H2.
What are the key properties of morpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone?
morpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 482.61 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[1-[[1-(oxan-4-yl)pyrrolidin-3-ylidene]methyl]-5-oxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 123286251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).