N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C13H12N4O5 — CID 1225758

IUPACN-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O5/c1-7-11(17(19)20)12(16(2)15-7)13(18)14-8-3-4-9-10(5-8)22-6-21-9/h3-5H,6H2,1-2H3,(H,14,18)
InChIKeyFPELDEJNSUGPSU-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.62
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 1225758) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID1225758
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O5/c1-7-11(17(19)20)12(16(2)15-7)13(18)14-8-3-4-9-10(5-8)22-6-21-9/h3-5H,6H2,1-2H3,(H,14,18)
InChIKeyFPELDEJNSUGPSU-UHFFFAOYSA-N
XLogP1.62
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 51.62
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 1225758) is N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is FPELDEJNSUGPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-7-11(17(19)20)12(16(2)15-7)13(18)14-8-3-4-9-10(5-8)22-6-21-9/h3-5H,6H2,1-2H3,(H,14,18).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 304.26 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 1225758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).