3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide

C9H12N4O3 — CID 4769524

IUPAC3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C9H12N4O3/c1-2-5-10-9(14)4-7-12-6-3-8(11-12)13(15)16/h2-3,6H,1,4-5,7H2,(H,10,14)
InChIKeyPMKXPBGVWQAQJU-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.48
Rot. Bonds6

About 3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide

3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide (PubChem CID 4769524) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide
PubChem CID4769524
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)CCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C9H12N4O3/c1-2-5-10-9(14)4-7-12-6-3-8(11-12)13(15)16/h2-3,6H,1,4-5,7H2,(H,10,14)
InChIKeyPMKXPBGVWQAQJU-UHFFFAOYSA-N
XLogP0.48
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide?
The IUPAC name of 3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide (CID 4769524) is 3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide?
The canonical SMILES for 3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide is C=CCNC(=O)CCn1ccc([N+](=O)[O-])n1.
What is the InChIKey of 3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide?
The InChIKey is PMKXPBGVWQAQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-2-5-10-9(14)4-7-12-6-3-8(11-12)13(15)16/h2-3,6H,1,4-5,7H2,(H,10,14).
What are the key properties of 3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide?
3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide has a molecular weight of 224.22 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitropyrazol-1-yl)-N-prop-2-enylpropanamide is sourced from PubChem (CID 4769524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).