N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide

C15H18N4O4 — CID 111458736

IUPACN-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C15H18N4O4/c1-10-4-5-12(19(22)23)6-13(10)14(20)16-9-15(2,21)11-7-17-18(3)8-11/h4-8,21H,9H2,1-3H3,(H,16,20)
InChIKeyXKJURJMAYFCVGV-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.27
Rot. Bonds5

About N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide

N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide (PubChem CID 111458736) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide
PubChem CID111458736
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC NameN-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])cc1C(=O)NCC(C)(O)c1cnn(C)c1
InChIInChI=1S/C15H18N4O4/c1-10-4-5-12(19(22)23)6-13(10)14(20)16-9-15(2,21)11-7-17-18(3)8-11/h4-8,21H,9H2,1-3H3,(H,16,20)
InChIKeyXKJURJMAYFCVGV-UHFFFAOYSA-N
XLogP1.27
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 96567120
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,3-dimethylbenzamide
CID 111458743
2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol
CID 111457743
5-fluoro-2-hydroxy-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111664836
5-ethyl-2-hydroxy-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458419
2,5-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]thiophene-3-carboxamide
CID 111458654
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide
CID 109380854
4-bromo-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458599
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807
1-(2-chloro-5-methyl-4-nitroanilino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 133340804
2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide
CID 62169195

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide?
The IUPAC name of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide (CID 111458736) is N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide.
What is the SMILES notation for N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide?
The canonical SMILES for N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide is Cc1ccc([N+](=O)[O-])cc1C(=O)NCC(C)(O)c1cnn(C)c1.
What is the InChIKey of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide?
The InChIKey is XKJURJMAYFCVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-10-4-5-12(19(22)23)6-13(10)14(20)16-9-15(2,21)11-7-17-18(3)8-11/h4-8,21H,9H2,1-3H3,(H,16,20).
What are the key properties of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide?
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide has a molecular weight of 318.33 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide is sourced from PubChem (CID 111458736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).