1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide

C12H10N6O6 — CID 3136984

IUPAC1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H10N6O6/c1-16-6-9(18(23)24)10(15-16)12(20)14-13-11(19)7-2-4-8(5-3-7)17(21)22/h2-6H,1H3,(H,13,19)(H,14,20)
InChIKeyYAMZTQXDCATGMY-UHFFFAOYSA-N
MW334.25 g/mol
LogP0.31
Rot. Bonds4

About 1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide

1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide (PubChem CID 3136984) has the molecular formula C12H10N6O6 and a molecular weight of 334.25 g/mol. Its IUPAC name is 1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide.

Molecular Properties

Compound Name1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide
PubChem CID3136984
Molecular FormulaC12H10N6O6
Molecular Weight334.25 g/mol
Exact Mass334.07
IUPAC Name1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H10N6O6/c1-16-6-9(18(23)24)10(15-16)12(20)14-13-11(19)7-2-4-8(5-3-7)17(21)22/h2-6H,1H3,(H,13,19)(H,14,20)
InChIKeyYAMZTQXDCATGMY-UHFFFAOYSA-N
XLogP0.31
TPSA162.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 50.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide?
The IUPAC name of 1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide (CID 3136984) is 1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide.
What is the SMILES notation for 1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide?
The canonical SMILES for 1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide is Cn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide?
The InChIKey is YAMZTQXDCATGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O6/c1-16-6-9(18(23)24)10(15-16)12(20)14-13-11(19)7-2-4-8(5-3-7)17(21)22/h2-6H,1H3,(H,13,19)(H,14,20).
What are the key properties of 1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide?
1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide has a molecular weight of 334.25 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N'-(4-nitrobenzoyl)pyrazole-3-carbohydrazide is sourced from PubChem (CID 3136984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).