2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide

C21H25N5O3 — CID 10111297

IUPAC2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NCCOc1cccc(Cn2ncccc2=O)c1C
InChIInChI=1S/C21H25N5O3/c1-4-25-18(13-15(2)24-25)21(28)22-11-12-29-19-8-5-7-17(16(19)3)14-26-20(27)9-6-10-23-26/h5-10,13H,4,11-12,14H2,1-3H3,(H,22,28)
InChIKeyQBQAJYASYGWFGM-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.93
Rot. Bonds8

About 2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide

2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide (PubChem CID 10111297) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide
PubChem CID10111297
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide
SMILESCCn1nc(C)cc1C(=O)NCCOc1cccc(Cn2ncccc2=O)c1C
InChIInChI=1S/C21H25N5O3/c1-4-25-18(13-15(2)24-25)21(28)22-11-12-29-19-8-5-7-17(16(19)3)14-26-20(27)9-6-10-23-26/h5-10,13H,4,11-12,14H2,1-3H3,(H,22,28)
InChIKeyQBQAJYASYGWFGM-UHFFFAOYSA-N
XLogP1.93
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide?
The IUPAC name of 2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide (CID 10111297) is 2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide is CCn1nc(C)cc1C(=O)NCCOc1cccc(Cn2ncccc2=O)c1C.
What is the InChIKey of 2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide?
The InChIKey is QBQAJYASYGWFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-25-18(13-15(2)24-25)21(28)22-11-12-29-19-8-5-7-17(16(19)3)14-26-20(27)9-6-10-23-26/h5-10,13H,4,11-12,14H2,1-3H3,(H,22,28).
What are the key properties of 2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide?
2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-N-[2-[2-methyl-3-[(6-oxopyridazin-1-yl)methyl]phenoxy]ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 10111297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).