5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid

C16H23N7O7 — CID 159552439

IUPAC5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESCC(C)Cc1[nH]nc(C(=O)O)c1[N+](=O)[O-].CC(C)Cc1[nH]nc(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3.C8H11N3O4/c1-4(2)3-5-7(12(14)15)6(8(9)13)11-10-5;1-4(2)3-5-7(11(14)15)6(8(12)13)10-9-5/h4H,3H2,1-2H3,(H2,9,13)(H,10,11);4H,3H2,1-2H3,(H,9,10)(H,12,13)
InChIKeyMFOGPOAZSYGIOB-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.83
Rot. Bonds8

About 5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid

5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid (PubChem CID 159552439) has the molecular formula C16H23N7O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is 5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid
PubChem CID159552439
Molecular FormulaC16H23N7O7
Molecular Weight425.40 g/mol
Exact Mass425.17
IUPAC Name5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESCC(C)Cc1[nH]nc(C(=O)O)c1[N+](=O)[O-].CC(C)Cc1[nH]nc(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C8H12N4O3.C8H11N3O4/c1-4(2)3-5-7(12(14)15)6(8(9)13)11-10-5;1-4(2)3-5-7(11(14)15)6(8(12)13)10-9-5/h4H,3H2,1-2H3,(H2,9,13)(H,10,11);4H,3H2,1-2H3,(H,9,10)(H,12,13)
InChIKeyMFOGPOAZSYGIOB-UHFFFAOYSA-N
XLogP1.83
TPSA224.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.83
H-Bond Donors ≤ 54
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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Related Compounds

5-ethyl-4-nitro-1H-pyrazole-3-carboxylic Acid
CID 11401182
4-nitro-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
CID 12150601
4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
CID 16780612
5-Isobutyl-4-nitro-1H-pyrazole-3-carboxylic Acid
CID 10965851
3-tert-butyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 22277429
5-cyclopentyl-4-nitro-1H-pyrazol-3-carboxylic acid
CID 22277469
5-butyl-4-nitro-1H-pyrazol-3-carboxylic acid
CID 22277496
5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
CID 69433698
5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
CID 69433699
5-cyclobutyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 69868694
5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 141040894
5-butyl-4-nitroso-1H-pyrazol-2-ium-3-carboxylic acid;methanol
CID 142238498

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid (CID 159552439) is 5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid is CC(C)Cc1[nH]nc(C(=O)O)c1[N+](=O)[O-].CC(C)Cc1[nH]nc(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid?
The InChIKey is MFOGPOAZSYGIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3.C8H11N3O4/c1-4(2)3-5-7(12(14)15)6(8(9)13)11-10-5;1-4(2)3-5-7(11(14)15)6(8(12)13)10-9-5/h4H,3H2,1-2H3,(H2,9,13)(H,10,11);4H,3H2,1-2H3,(H,9,10)(H,12,13).
What are the key properties of 5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid?
5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid has a molecular weight of 425.40 g/mol, XLogP of 1.83, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 159552439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).