2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide

C7H9ClN4O3 — CID 129266726

IUPAC2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide
SMILESCNC(=O)C(C)n1cc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C7H9ClN4O3/c1-4(7(13)9-2)11-3-5(12(14)15)6(8)10-11/h3-4H,1-2H3,(H,9,13)
InChIKeySDDHDTAEKBLNRW-UHFFFAOYSA-N
MW232.63 g/mol
LogP0.75
Rot. Bonds3

About 2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide

2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide (PubChem CID 129266726) has the molecular formula C7H9ClN4O3 and a molecular weight of 232.63 g/mol. Its IUPAC name is 2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide.

Molecular Properties

Compound Name2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide
PubChem CID129266726
Molecular FormulaC7H9ClN4O3
Molecular Weight232.63 g/mol
Exact Mass232.04
IUPAC Name2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide
SMILESCNC(=O)C(C)n1cc([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C7H9ClN4O3/c1-4(7(13)9-2)11-3-5(12(14)15)6(8)10-11/h3-4H,1-2H3,(H,9,13)
InChIKeySDDHDTAEKBLNRW-UHFFFAOYSA-N
XLogP0.75
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.63
LogP ≤ 50.75
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 2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide?
The IUPAC name of 2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide (CID 129266726) is 2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide.
What is the SMILES notation for 2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide?
The canonical SMILES for 2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide is CNC(=O)C(C)n1cc([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of 2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide?
The InChIKey is SDDHDTAEKBLNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O3/c1-4(7(13)9-2)11-3-5(12(14)15)6(8)10-11/h3-4H,1-2H3,(H,9,13).
What are the key properties of 2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide?
2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide has a molecular weight of 232.63 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-nitropyrazol-1-yl)-N-methylpropanamide is sourced from PubChem (CID 129266726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).