1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile

C16H17N7O2 — CID 175225936

IUPAC1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile
SMILESN#CC1CN(c2nnc(N3CCC(N)C3)c3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C16H17N7O2/c17-6-10-7-22(8-10)16-14-5-12(23(24)25)1-2-13(14)15(19-20-16)21-4-3-11(18)9-21/h1-2,5,10-11H,3-4,7-9,18H2
InChIKeyYKPTUWNXKHZZRA-UHFFFAOYSA-N
MW339.36 g/mol
LogP1.04
Rot. Bonds3

About 1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile

1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile (PubChem CID 175225936) has the molecular formula C16H17N7O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is 1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile
PubChem CID175225936
Molecular FormulaC16H17N7O2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile
SMILESN#CC1CN(c2nnc(N3CCC(N)C3)c3ccc([N+](=O)[O-])cc23)C1
InChIInChI=1S/C16H17N7O2/c17-6-10-7-22(8-10)16-14-5-12(23(24)25)1-2-13(14)15(19-20-16)21-4-3-11(18)9-21/h1-2,5,10-11H,3-4,7-9,18H2
InChIKeyYKPTUWNXKHZZRA-UHFFFAOYSA-N
XLogP1.04
TPSA125.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile?
The IUPAC name of 1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile (CID 175225936) is 1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile is N#CC1CN(c2nnc(N3CCC(N)C3)c3ccc([N+](=O)[O-])cc23)C1.
What is the InChIKey of 1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile?
The InChIKey is YKPTUWNXKHZZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2/c17-6-10-7-22(8-10)16-14-5-12(23(24)25)1-2-13(14)15(19-20-16)21-4-3-11(18)9-21/h1-2,5,10-11H,3-4,7-9,18H2.
What are the key properties of 1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile?
1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile has a molecular weight of 339.36 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopyrrolidin-1-yl)-7-nitrophthalazin-1-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 175225936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).