1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide

C18H23N3O2 — CID 39731030

IUPAC1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCCc2ccccc2C)ccc1=O
InChIInChI=1S/C18H23N3O2/c1-3-4-13-21-17(22)10-9-16(20-21)18(23)19-12-11-15-8-6-5-7-14(15)2/h5-10H,3-4,11-13H2,1-2H3,(H,19,23)
InChIKeyDWPAJYFPOUALTQ-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.32
Rot. Bonds7

About 1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide

1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide (PubChem CID 39731030) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide
PubChem CID39731030
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide
SMILESCCCCn1nc(C(=O)NCCc2ccccc2C)ccc1=O
InChIInChI=1S/C18H23N3O2/c1-3-4-13-21-17(22)10-9-16(20-21)18(23)19-12-11-15-8-6-5-7-14(15)2/h5-10H,3-4,11-13H2,1-2H3,(H,19,23)
InChIKeyDWPAJYFPOUALTQ-UHFFFAOYSA-N
XLogP2.32
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide?
The IUPAC name of 1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide (CID 39731030) is 1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide is CCCCn1nc(C(=O)NCCc2ccccc2C)ccc1=O.
What is the InChIKey of 1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide?
The InChIKey is DWPAJYFPOUALTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-4-13-21-17(22)10-9-16(20-21)18(23)19-12-11-15-8-6-5-7-14(15)2/h5-10H,3-4,11-13H2,1-2H3,(H,19,23).
What are the key properties of 1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide?
1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[2-(2-methylphenyl)ethyl]-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 39731030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).