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'}

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

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

Launch Full Analysis

Related Compounds

1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 5296155
3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 5174948
1H-Pyrazole-5-carboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitro-
CID 832016
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-nitro-1,5-dimethyl-1H-pyrazole-3-carboxamide
CID 841484
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749101
4-(1,3-Benzodioxol-5-ylcarbamothioylamino)-2-ethylpyrazole-3-carboxamide
CID 978066
N,N'-bis(3-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-3,5-dicarboxamide
CID 1166415
N-1,3-benzodioxol-5-yl-2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)propanamide
CID 2981737
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-nitro-1H-pyrazole-3-carboxamide
CID 5299992
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 51112335
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 813472
N-(3-methoxyphenyl)-2-methyl-4-nitropyrazole-3-carboxamide
CID 747861

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).