N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide

C16H18N4O3 — CID 109110742

IUPACN-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide
SMILESCCCCNc1ccc(C(=O)Nc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C16H18N4O3/c1-2-3-8-17-15-7-5-12(19-20-15)16(21)18-11-4-6-13-14(9-11)23-10-22-13/h4-7,9H,2-3,8,10H2,1H3,(H,17,20)(H,18,21)
InChIKeyCYZDUKCXDWSDDN-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.67
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide (PubChem CID 109110742) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide
PubChem CID109110742
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide
SMILESCCCCNc1ccc(C(=O)Nc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C16H18N4O3/c1-2-3-8-17-15-7-5-12(19-20-15)16(21)18-11-4-6-13-14(9-11)23-10-22-13/h4-7,9H,2-3,8,10H2,1H3,(H,17,20)(H,18,21)
InChIKeyCYZDUKCXDWSDDN-UHFFFAOYSA-N
XLogP2.67
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(3-methoxypropylamino)pyridazine-3-carboxamide
CID 109114237
N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110351
N-(1,3-benzodioxol-5-yl)-6-(2-morpholin-4-ylethylamino)pyridazine-3-carboxamide
CID 109115624
N-(1,3-benzodioxol-5-yl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118331
6-(butylamino)-N-[4-(dimethylamino)phenyl]pyridazine-3-carboxamide
CID 109110726
6-(1,3-benzodioxol-5-ylamino)-N-propylpyridazine-3-carboxamide
CID 109109368
N-[6-(pentylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113044676
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpropylamino)pyridazine-3-carboxamide
CID 109111127
6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109339973
N-(1,3-benzodioxol-5-yl)-6-(4-fluoroanilino)pyridazine-3-carboxamide
CID 109128499
N-[4-(dimethylamino)phenyl]-6-(pentylamino)pyridazine-3-carboxamide
CID 109125429
N-(1,3-benzodioxol-5-yl)-6-(4-propan-2-yloxyanilino)pyridazine-3-carboxamide
CID 109129628

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide (CID 109110742) is N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide is CCCCNc1ccc(C(=O)Nc2ccc3c(c2)OCO3)nn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide?
The InChIKey is CYZDUKCXDWSDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-3-8-17-15-7-5-12(19-20-15)16(21)18-11-4-6-13-14(9-11)23-10-22-13/h4-7,9H,2-3,8,10H2,1H3,(H,17,20)(H,18,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide is sourced from PubChem (CID 109110742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).