[4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium

C12H14N3O+ — CID 137013025

IUPAC[4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium
SMILES[NH3+]c1ccc(-n2[nH]c3c(c2=O)CCC3)cc1
InChIInChI=1S/C12H13N3O/c13-8-4-6-9(7-5-8)15-12(16)10-2-1-3-11(10)14-15/h4-7,14H,1-3,13H2/p+1
InChIKeyXNLMEGJFTXUYMB-UHFFFAOYSA-O
MW216.26 g/mol
LogP0.53
Rot. Bonds1

About [4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium

[4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium (PubChem CID 137013025) has the molecular formula C12H14N3O+ and a molecular weight of 216.26 g/mol. Its IUPAC name is [4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium.

Molecular Properties

Compound Name[4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium
PubChem CID137013025
Molecular FormulaC12H14N3O+
Molecular Weight216.26 g/mol
Exact Mass216.11
IUPAC Name[4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium
SMILES[NH3+]c1ccc(-n2[nH]c3c(c2=O)CCC3)cc1
InChIInChI=1S/C12H13N3O/c13-8-4-6-9(7-5-8)15-12(16)10-2-1-3-11(10)14-15/h4-7,14H,1-3,13H2/p+1
InChIKeyXNLMEGJFTXUYMB-UHFFFAOYSA-O
XLogP0.53
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium?
The IUPAC name of [4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium (CID 137013025) is [4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium.
What is the SMILES notation for [4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium?
The canonical SMILES for [4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium is [NH3+]c1ccc(-n2[nH]c3c(c2=O)CCC3)cc1.
What is the InChIKey of [4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium?
The InChIKey is XNLMEGJFTXUYMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N3O/c13-8-4-6-9(7-5-8)15-12(16)10-2-1-3-11(10)14-15/h4-7,14H,1-3,13H2/p+1.
What are the key properties of [4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium?
[4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium has a molecular weight of 216.26 g/mol, XLogP of 0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxo-1,4,5,6-tetrahydrocyclopenta[c]pyrazol-2-yl)phenyl]azanium is sourced from PubChem (CID 137013025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).