N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide

C12H9ClN6O6 — CID 4033407

IUPACN'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C12H9ClN6O6/c1-17-5-9(19(24)25)10(16-17)12(21)15-14-11(20)7-3-2-6(18(22)23)4-8(7)13/h2-5H,1H3,(H,14,20)(H,15,21)
InChIKeyFIEPATZCLFAOOE-UHFFFAOYSA-N
MW368.69 g/mol
LogP0.96
Rot. Bonds4

About N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide

N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide (PubChem CID 4033407) has the molecular formula C12H9ClN6O6 and a molecular weight of 368.69 g/mol. Its IUPAC name is N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide.

Molecular Properties

Compound NameN'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide
PubChem CID4033407
Molecular FormulaC12H9ClN6O6
Molecular Weight368.69 g/mol
Exact Mass368.03
IUPAC NameN'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C12H9ClN6O6/c1-17-5-9(19(24)25)10(16-17)12(21)15-14-11(20)7-3-2-6(18(22)23)4-8(7)13/h2-5H,1H3,(H,14,20)(H,15,21)
InChIKeyFIEPATZCLFAOOE-UHFFFAOYSA-N
XLogP0.96
TPSA162.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.69
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide 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-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide?
The IUPAC name of N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide (CID 4033407) is N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide.
What is the SMILES notation for N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide?
The canonical SMILES for N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide is Cn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide?
The InChIKey is FIEPATZCLFAOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN6O6/c1-17-5-9(19(24)25)10(16-17)12(21)15-14-11(20)7-3-2-6(18(22)23)4-8(7)13/h2-5H,1H3,(H,14,20)(H,15,21).
What are the key properties of N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide?
N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide has a molecular weight of 368.69 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-4-nitrobenzoyl)-1-methyl-4-nitropyrazole-3-carbohydrazide is sourced from PubChem (CID 4033407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).