N-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide

C13H20N4O3 — CID 844001

IUPACN-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)NC1CCCCCC1
InChIInChI=1S/C13H20N4O3/c18-13(14-11-5-3-1-2-4-6-11)8-10-16-9-7-12(15-16)17(19)20/h7,9,11H,1-6,8,10H2,(H,14,18)
InChIKeyGVSQZQDBDLSGHG-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.02
Rot. Bonds5

About N-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide

N-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide (PubChem CID 844001) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide
PubChem CID844001
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide
SMILESO=C(CCn1ccc([N+](=O)[O-])n1)NC1CCCCCC1
InChIInChI=1S/C13H20N4O3/c18-13(14-11-5-3-1-2-4-6-11)8-10-16-9-7-12(15-16)17(19)20/h7,9,11H,1-6,8,10H2,(H,14,18)
InChIKeyGVSQZQDBDLSGHG-UHFFFAOYSA-N
XLogP2.02
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide (CID 844001) is N-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide is O=C(CCn1ccc([N+](=O)[O-])n1)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide?
The InChIKey is GVSQZQDBDLSGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c18-13(14-11-5-3-1-2-4-6-11)8-10-16-9-7-12(15-16)17(19)20/h7,9,11H,1-6,8,10H2,(H,14,18).
What are the key properties of N-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide?
N-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide has a molecular weight of 280.33 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-(3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 844001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).