6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

C27H31N7O4 — CID 46836396

IUPAC6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESCOCCn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCN5CCOCC5)cn4)c3)n2)cn1
InChIInChI=1S/C27H31N7O4/c1-36-11-10-33-20-23(16-30-33)25-5-6-26(35)34(31-25)19-21-3-2-4-22(15-21)27-28-17-24(18-29-27)38-14-9-32-7-12-37-13-8-32/h2-6,15-18,20H,7-14,19H2,1H3
InChIKeySQULMTUMAHPPBC-UHFFFAOYSA-N
MW517.59 g/mol
LogP1.97
Rot. Bonds11

About 6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (PubChem CID 46836396) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
PubChem CID46836396
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESCOCCn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCN5CCOCC5)cn4)c3)n2)cn1
InChIInChI=1S/C27H31N7O4/c1-36-11-10-33-20-23(16-30-33)25-5-6-26(35)34(31-25)19-21-3-2-4-22(15-21)27-28-17-24(18-29-27)38-14-9-32-7-12-37-13-8-32/h2-6,15-18,20H,7-14,19H2,1H3
InChIKeySQULMTUMAHPPBC-UHFFFAOYSA-N
XLogP1.97
TPSA109.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (CID 46836396) is 6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is COCCn1cc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCN5CCOCC5)cn4)c3)n2)cn1.
What is the InChIKey of 6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The InChIKey is SQULMTUMAHPPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-36-11-10-33-20-23(16-30-33)25-5-6-26(35)34(31-25)19-21-3-2-4-22(15-21)27-28-17-24(18-29-27)38-14-9-32-7-12-37-13-8-32/h2-6,15-18,20H,7-14,19H2,1H3.
What are the key properties of 6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one has a molecular weight of 517.59 g/mol, XLogP of 1.97, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 46836396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).