4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid

C12H17N5O4 — CID 67437951

IUPAC4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CN2CCn3ncc([N+](=O)[O-])c32)CC1
InChIInChI=1S/C12H17N5O4/c18-12(19)14-3-1-9(2-4-14)8-15-5-6-16-11(15)10(7-13-16)17(20)21/h7,9H,1-6,8H2,(H,18,19)
InChIKeyPAAZPUTZXVPQTR-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.00
Rot. Bonds3

About 4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid

4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid (PubChem CID 67437951) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid
PubChem CID67437951
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CN2CCn3ncc([N+](=O)[O-])c32)CC1
InChIInChI=1S/C12H17N5O4/c18-12(19)14-3-1-9(2-4-14)8-15-5-6-16-11(15)10(7-13-16)17(20)21/h7,9H,1-6,8H2,(H,18,19)
InChIKeyPAAZPUTZXVPQTR-UHFFFAOYSA-N
XLogP1.00
TPSA104.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid (CID 67437951) is 4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CN2CCn3ncc([N+](=O)[O-])c32)CC1.
What is the InChIKey of 4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid?
The InChIKey is PAAZPUTZXVPQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c18-12(19)14-3-1-9(2-4-14)8-15-5-6-16-11(15)10(7-13-16)17(20)21/h7,9H,1-6,8H2,(H,18,19).
What are the key properties of 4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid?
4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-nitro-2,3-dihydroimidazo[2,1-e]pyrazol-1-yl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67437951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).