N-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide

C13H14N4O4 — CID 71914798

IUPACN-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide
SMILESCCc1[nH]nc(NC(=O)c2cccc([N+](=O)[O-])c2O)c1C
InChIInChI=1S/C13H14N4O4/c1-3-9-7(2)12(16-15-9)14-13(19)8-5-4-6-10(11(8)18)17(20)21/h4-6,18H,3H2,1-2H3,(H2,14,15,16,19)
InChIKeyPNTDTCKYMBEXRG-UHFFFAOYSA-N
MW290.28 g/mol
LogP2.15
Rot. Bonds4

About N-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide

N-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide (PubChem CID 71914798) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide
PubChem CID71914798
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide
SMILESCCc1[nH]nc(NC(=O)c2cccc([N+](=O)[O-])c2O)c1C
InChIInChI=1S/C13H14N4O4/c1-3-9-7(2)12(16-15-9)14-13(19)8-5-4-6-10(11(8)18)17(20)21/h4-6,18H,3H2,1-2H3,(H2,14,15,16,19)
InChIKeyPNTDTCKYMBEXRG-UHFFFAOYSA-N
XLogP2.15
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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N-(3-ethylpentan-2-yl)-2-hydroxy-3-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide?
The IUPAC name of N-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide (CID 71914798) is N-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide.
What is the SMILES notation for N-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide?
The canonical SMILES for N-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide is CCc1[nH]nc(NC(=O)c2cccc([N+](=O)[O-])c2O)c1C.
What is the InChIKey of N-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide?
The InChIKey is PNTDTCKYMBEXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-3-9-7(2)12(16-15-9)14-13(19)8-5-4-6-10(11(8)18)17(20)21/h4-6,18H,3H2,1-2H3,(H2,14,15,16,19).
What are the key properties of N-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide?
N-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide has a molecular weight of 290.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-2-hydroxy-3-nitrobenzamide is sourced from PubChem (CID 71914798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).