N-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide

C9H12N4O3 — CID 19262987

IUPACN-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NC2CC2)n1
InChIInChI=1S/C9H12N4O3/c1-2-12-5-7(13(15)16)8(11-12)9(14)10-6-3-4-6/h5-6H,2-4H2,1H3,(H,10,14)
InChIKeyOZKVBPUEIBUEQH-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.70
Rot. Bonds4

About N-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide

N-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 19262987) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is N-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID19262987
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC NameN-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)NC2CC2)n1
InChIInChI=1S/C9H12N4O3/c1-2-12-5-7(13(15)16)8(11-12)9(14)10-6-3-4-6/h5-6H,2-4H2,1H3,(H,10,14)
InChIKeyOZKVBPUEIBUEQH-UHFFFAOYSA-N
XLogP0.70
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.70
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-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide (CID 19262987) is N-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)NC2CC2)n1.
What is the InChIKey of N-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is OZKVBPUEIBUEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-2-12-5-7(13(15)16)8(11-12)9(14)10-6-3-4-6/h5-6H,2-4H2,1H3,(H,10,14).
What are the key properties of N-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide?
N-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 224.22 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 19262987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).