N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide

C15H22N4O3 — CID 4770073

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCC(NC(=O)CCn1cc([N+](=O)[O-])cn1)C1CC2CCC1C2
InChIInChI=1S/C15H22N4O3/c1-10(14-7-11-2-3-12(14)6-11)17-15(20)4-5-18-9-13(8-16-18)19(21)22/h8-12,14H,2-7H2,1H3,(H,17,20)
InChIKeyYKJSYULAWIYHAE-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.12
Rot. Bonds6

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 4770073) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID4770073
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCC(NC(=O)CCn1cc([N+](=O)[O-])cn1)C1CC2CCC1C2
InChIInChI=1S/C15H22N4O3/c1-10(14-7-11-2-3-12(14)6-11)17-15(20)4-5-18-9-13(8-16-18)19(21)22/h8-12,14H,2-7H2,1H3,(H,17,20)
InChIKeyYKJSYULAWIYHAE-UHFFFAOYSA-N
XLogP2.12
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.12
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-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide (CID 4770073) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide is CC(NC(=O)CCn1cc([N+](=O)[O-])cn1)C1CC2CCC1C2.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is YKJSYULAWIYHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-10(14-7-11-2-3-12(14)6-11)17-15(20)4-5-18-9-13(8-16-18)19(21)22/h8-12,14H,2-7H2,1H3,(H,17,20).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 306.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 4770073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).