5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide

C10H9N5O3 — CID 74767413

IUPAC5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide
SMILES[H]/N=C(\N)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)cc1=O
InChIInChI=1S/C10H9N5O3/c11-10(12)14-9(16)5-8(13-14)6-1-3-7(4-2-6)15(17)18/h1-5,13H,(H3,11,12)
InChIKeyBYSFPSMDMVNJJO-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.49
Rot. Bonds2

About 5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide

5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide (PubChem CID 74767413) has the molecular formula C10H9N5O3 and a molecular weight of 247.21 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide.

Molecular Properties

Compound Name5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide
PubChem CID74767413
Molecular FormulaC10H9N5O3
Molecular Weight247.21 g/mol
Exact Mass247.07
IUPAC Name5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide
SMILES[H]/N=C(\N)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)cc1=O
InChIInChI=1S/C10H9N5O3/c11-10(12)14-9(16)5-8(13-14)6-1-3-7(4-2-6)15(17)18/h1-5,13H,(H3,11,12)
InChIKeyBYSFPSMDMVNJJO-UHFFFAOYSA-N
XLogP0.49
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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 5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide?
The IUPAC name of 5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide (CID 74767413) is 5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide.
What is the SMILES notation for 5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide?
The canonical SMILES for 5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide is [H]/N=C(\N)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)cc1=O.
What is the InChIKey of 5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide?
The InChIKey is BYSFPSMDMVNJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O3/c11-10(12)14-9(16)5-8(13-14)6-1-3-7(4-2-6)15(17)18/h1-5,13H,(H3,11,12).
What are the key properties of 5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide?
5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide has a molecular weight of 247.21 g/mol, XLogP of 0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-3-oxo-1H-pyrazole-2-carboximidamide is sourced from PubChem (CID 74767413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).