2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one

C21H26N6O4 — CID 123772399

IUPAC2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one
SMILESCOc1cc(-c2c[nH]n(-c3ccc(C(O)NCC4CN(C)CCO4)cn3)c2=O)ccn1
InChIInChI=1S/C21H26N6O4/c1-26-7-8-31-16(13-26)11-24-20(28)15-3-4-18(23-10-15)27-21(29)17(12-25-27)14-5-6-22-19(9-14)30-2/h3-6,9-10,12,16,20,24-25,28H,7-8,11,13H2,1-2H3
InChIKeyKHRKBEAVDDLSPQ-UHFFFAOYSA-N
MW426.48 g/mol
LogP0.54
Rot. Bonds7

About 2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one

2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one (PubChem CID 123772399) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one
PubChem CID123772399
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one
SMILESCOc1cc(-c2c[nH]n(-c3ccc(C(O)NCC4CN(C)CCO4)cn3)c2=O)ccn1
InChIInChI=1S/C21H26N6O4/c1-26-7-8-31-16(13-26)11-24-20(28)15-3-4-18(23-10-15)27-21(29)17(12-25-27)14-5-6-22-19(9-14)30-2/h3-6,9-10,12,16,20,24-25,28H,7-8,11,13H2,1-2H3
InChIKeyKHRKBEAVDDLSPQ-UHFFFAOYSA-N
XLogP0.54
TPSA117.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one?
The IUPAC name of 2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one (CID 123772399) is 2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one is COc1cc(-c2c[nH]n(-c3ccc(C(O)NCC4CN(C)CCO4)cn3)c2=O)ccn1.
What is the InChIKey of 2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one?
The InChIKey is KHRKBEAVDDLSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-26-7-8-31-16(13-26)11-24-20(28)15-3-4-18(23-10-15)27-21(29)17(12-25-27)14-5-6-22-19(9-14)30-2/h3-6,9-10,12,16,20,24-25,28H,7-8,11,13H2,1-2H3.
What are the key properties of 2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one?
2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one has a molecular weight of 426.48 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[hydroxy-[(4-methylmorpholin-2-yl)methylamino]methyl]-2-pyridinyl]-4-(2-methoxy-4-pyridinyl)-1H-pyrazol-3-one is sourced from PubChem (CID 123772399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).