N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide

C14H14N4O5 — CID 903997

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H14N4O5/c1-2-17-8-10(18(20)21)13(16-17)14(19)15-9-3-4-11-12(7-9)23-6-5-22-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,19)
InChIKeyUOGQGPNHRALTMP-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.83
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide (PubChem CID 903997) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide
PubChem CID903997
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide
SMILESCCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C14H14N4O5/c1-2-17-8-10(18(20)21)13(16-17)14(19)15-9-3-4-11-12(7-9)23-6-5-22-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,19)
InChIKeyUOGQGPNHRALTMP-UHFFFAOYSA-N
XLogP1.83
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide (CID 903997) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide is CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is UOGQGPNHRALTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-2-17-8-10(18(20)21)13(16-17)14(19)15-9-3-4-11-12(7-9)23-6-5-22-11/h3-4,7-8H,2,5-6H2,1H3,(H,15,19).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 318.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 903997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).