[4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate

C15H20N4O2 — CID 123945054

IUPAC[4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
SMILES[H]/N=C/C(C)c1cnnc2c1ccn2COC(=O)C(C)(C)C
InChIInChI=1S/C15H20N4O2/c1-10(7-16)12-8-17-18-13-11(12)5-6-19(13)9-21-14(20)15(2,3)4/h5-8,10,16H,9H2,1-4H3/b16-7+
InChIKeyZAFBBPQCFHCNEE-FRKPEAEDSA-N
MW288.35 g/mol
LogP2.73
Rot. Bonds4

About [4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate

[4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 123945054) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is [4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID123945054
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name[4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate
SMILES[H]/N=C/C(C)c1cnnc2c1ccn2COC(=O)C(C)(C)C
InChIInChI=1S/C15H20N4O2/c1-10(7-16)12-8-17-18-13-11(12)5-6-19(13)9-21-14(20)15(2,3)4/h5-8,10,16H,9H2,1-4H3/b16-7+
InChIKeyZAFBBPQCFHCNEE-FRKPEAEDSA-N
XLogP2.73
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate (CID 123945054) is [4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate is [H]/N=C/C(C)c1cnnc2c1ccn2COC(=O)C(C)(C)C.
What is the InChIKey of [4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is ZAFBBPQCFHCNEE-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10(7-16)12-8-17-18-13-11(12)5-6-19(13)9-21-14(20)15(2,3)4/h5-8,10,16H,9H2,1-4H3/b16-7+.
What are the key properties of [4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate?
[4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 288.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-iminopropan-2-yl)pyrrolo[2,3-c]pyridazin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 123945054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).