N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

C15H18N4O4 — CID 22422606

IUPACN-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1ccc(O)c(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C15H18N4O4/c1-10-5-6-13(20)12(8-10)16-15(21)4-3-7-18-11(2)9-14(17-18)19(22)23/h5-6,8-9,20H,3-4,7H2,1-2H3,(H,16,21)
InChIKeyLTVWWUYUXOAGSO-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.53
Rot. Bonds6

About N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide

N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (PubChem CID 22422606) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
PubChem CID22422606
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC NameN-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
SMILESCc1ccc(O)c(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c1
InChIInChI=1S/C15H18N4O4/c1-10-5-6-13(20)12(8-10)16-15(21)4-3-7-18-11(2)9-14(17-18)19(22)23/h5-6,8-9,20H,3-4,7H2,1-2H3,(H,16,21)
InChIKeyLTVWWUYUXOAGSO-UHFFFAOYSA-N
XLogP2.53
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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 N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide (CID 22422606) is N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is Cc1ccc(O)c(NC(=O)CCCn2nc([N+](=O)[O-])cc2C)c1.
What is the InChIKey of N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
The InChIKey is LTVWWUYUXOAGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-10-5-6-13(20)12(8-10)16-15(21)4-3-7-18-11(2)9-14(17-18)19(22)23/h5-6,8-9,20H,3-4,7H2,1-2H3,(H,16,21).
What are the key properties of N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide?
N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide has a molecular weight of 318.33 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-methylphenyl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 22422606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).