N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide

C17H16N4O3 — CID 166386512

IUPACN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide
SMILESCc1nn2ncccc2c1C(=O)N[C@@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N4O3/c1-10(12-5-6-14-15(8-12)24-9-23-14)19-17(22)16-11(2)20-21-13(16)4-3-7-18-21/h3-8,10H,9H2,1-2H3,(H,19,22)/t10-/m0/s1
InChIKeyWHLXVIIGWXOACI-JTQLQIEISA-N
MW324.34 g/mol
LogP2.26
Rot. Bonds3

About N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide (PubChem CID 166386512) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide
PubChem CID166386512
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide
SMILESCc1nn2ncccc2c1C(=O)N[C@@H](C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N4O3/c1-10(12-5-6-14-15(8-12)24-9-23-14)19-17(22)16-11(2)20-21-13(16)4-3-7-18-21/h3-8,10H,9H2,1-2H3,(H,19,22)/t10-/m0/s1
InChIKeyWHLXVIIGWXOACI-JTQLQIEISA-N
XLogP2.26
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 39911913
N-[1-(1,3-benzodioxol-5-yl)ethyl]imidazole-1-carboxamide
CID 81257632
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-pyrrol-1-ylbenzamide
CID 51323882
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-hydroxy-4-methylbenzamide
CID 51323702
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 18143574
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51324007
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(3-methylphenyl)urea
CID 45153916
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 18143477
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 47019152
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51325897
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 843900
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide (CID 166386512) is N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide is Cc1nn2ncccc2c1C(=O)N[C@@H](C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide?
The InChIKey is WHLXVIIGWXOACI-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16N4O3/c1-10(12-5-6-14-15(8-12)24-9-23-14)19-17(22)16-11(2)20-21-13(16)4-3-7-18-21/h3-8,10H,9H2,1-2H3,(H,19,22)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide?
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methylpyrazolo[1,5-b]pyridazine-3-carboxamide is sourced from PubChem (CID 166386512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).