N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide

C17H16N4O4 — CID 90580413

IUPACN-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)NCC#CCOc2ccccc2C(N)=O)ccc1=O
InChIInChI=1S/C17H16N4O4/c1-21-15(22)9-8-13(20-21)17(24)19-10-4-5-11-25-14-7-3-2-6-12(14)16(18)23/h2-3,6-9H,10-11H2,1H3,(H2,18,23)(H,19,24)
InChIKeyWIPHIFRGLMISNP-UHFFFAOYSA-N
MW340.34 g/mol
LogP-0.31
Rot. Bonds5

About N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide

N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide (PubChem CID 90580413) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
PubChem CID90580413
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
SMILESCn1nc(C(=O)NCC#CCOc2ccccc2C(N)=O)ccc1=O
InChIInChI=1S/C17H16N4O4/c1-21-15(22)9-8-13(20-21)17(24)19-10-4-5-11-25-14-7-3-2-6-12(14)16(18)23/h2-3,6-9H,10-11H2,1H3,(H2,18,23)(H,19,24)
InChIKeyWIPHIFRGLMISNP-UHFFFAOYSA-N
XLogP-0.31
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide
CID 71803293
N-[4-(2,4-difluorophenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90577594
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 90580567
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-5-(furan-2-yl)-1H-pyrazole-3-carboxamide
CID 71803213
N-[4-(2-carbamoylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90580490
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-2-nitrobenzamide
CID 90580480
2-[4-[[3-(dimethylamino)benzoyl]amino]but-2-ynoxy]benzamide
CID 90580556
ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
CID 90580446
2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide
CID 90580568
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 90580562

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The IUPAC name of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide (CID 90580413) is N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The canonical SMILES for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide is Cn1nc(C(=O)NCC#CCOc2ccccc2C(N)=O)ccc1=O.
What is the InChIKey of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide?
The InChIKey is WIPHIFRGLMISNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-21-15(22)9-8-13(20-21)17(24)19-10-4-5-11-25-14-7-3-2-6-12(14)16(18)23/h2-3,6-9H,10-11H2,1H3,(H2,18,23)(H,19,24).
What are the key properties of N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide?
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide has a molecular weight of 340.34 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide is sourced from PubChem (CID 90580413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).