N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine

C17H23N5O — CID 100900394

IUPACN-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine
SMILESCc1cc(C)n(-c2ccc(N[C@@H]3CCC[C@H]4OCC[C@@H]34)nn2)n1
InChIInChI=1S/C17H23N5O/c1-11-10-12(2)22(21-11)17-7-6-16(19-20-17)18-14-4-3-5-15-13(14)8-9-23-15/h6-7,10,13-15H,3-5,8-9H2,1-2H3,(H,18,19)/t13-,14+,15+/m0/s1
InChIKeyOWPAGULRCVGYFN-RRFJBIMHSA-N
MW313.41 g/mol
LogP2.65
Rot. Bonds3

About N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine

N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine (PubChem CID 100900394) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine.

Molecular Properties

Compound NameN-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine
PubChem CID100900394
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC NameN-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine
SMILESCc1cc(C)n(-c2ccc(N[C@@H]3CCC[C@H]4OCC[C@@H]34)nn2)n1
InChIInChI=1S/C17H23N5O/c1-11-10-12(2)22(21-11)17-7-6-16(19-20-17)18-14-4-3-5-15-13(14)8-9-23-15/h6-7,10,13-15H,3-5,8-9H2,1-2H3,(H,18,19)/t13-,14+,15+/m0/s1
InChIKeyOWPAGULRCVGYFN-RRFJBIMHSA-N
XLogP2.65
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine with MolForge

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Related Compounds

N-[(3aS,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine
CID 100900391
6-(3,5-dimethylpyrazol-1-yl)-N-[(9R)-6-oxaspiro[4.5]decan-9-yl]pyridazin-3-amine
CID 98559250
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine
CID 133364679
6-methyl-N-[(1S,5R,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazin-3-amine
CID 91784637
4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine
CID 127909650
N-[(3aR,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-4-methylpyrimidin-2-amine
CID 97226307
6-(3,5-dimethylpyrazol-1-yl)-N-(3-ethoxyspiro[3.3]heptan-1-yl)pyridazin-3-amine
CID 133353749
3-(3,5-dimethylpyrazol-1-yl)-6-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]pyridazine
CID 75421709
6-(3,5-dimethylpyrazol-1-yl)-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyridazin-3-amine
CID 112818323
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 133463951
3-(3,5-dimethylpyrazol-1-yl)-6-(2,3-dimethylpyrrolidin-1-yl)pyridazine
CID 133357588
6-(3,5-dimethylpyrazol-1-yl)-N-(2-methylcyclohexyl)pyrazin-2-amine
CID 133273883

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine?
The IUPAC name of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine (CID 100900394) is N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine.
What is the SMILES notation for N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine?
The canonical SMILES for N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine is Cc1cc(C)n(-c2ccc(N[C@@H]3CCC[C@H]4OCC[C@@H]34)nn2)n1.
What is the InChIKey of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine?
The InChIKey is OWPAGULRCVGYFN-RRFJBIMHSA-N. The full InChI is InChI=1S/C17H23N5O/c1-11-10-12(2)22(21-11)17-7-6-16(19-20-17)18-14-4-3-5-15-13(14)8-9-23-15/h6-7,10,13-15H,3-5,8-9H2,1-2H3,(H,18,19)/t13-,14+,15+/m0/s1.
What are the key properties of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine?
N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine has a molecular weight of 313.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-amine is sourced from PubChem (CID 100900394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).