N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide

C14H16N4O3 — CID 842455

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide
SMILESCCn1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1
InChIInChI=1S/C14H16N4O3/c1-3-17-9-12(10(2)16-17)8-15-14(19)11-5-4-6-13(7-11)18(20)21/h4-7,9H,3,8H2,1-2H3,(H,15,19)
InChIKeyQQYLNDYGEFTTSJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.05
Rot. Bonds5

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide (PubChem CID 842455) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide
PubChem CID842455
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide
SMILESCCn1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1
InChIInChI=1S/C14H16N4O3/c1-3-17-9-12(10(2)16-17)8-15-14(19)11-5-4-6-13(7-11)18(20)21/h4-7,9H,3,8H2,1-2H3,(H,15,19)
InChIKeyQQYLNDYGEFTTSJ-UHFFFAOYSA-N
XLogP2.05
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide (CID 842455) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide is CCn1cc(CNC(=O)c2cccc([N+](=O)[O-])c2)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide?
The InChIKey is QQYLNDYGEFTTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-17-9-12(10(2)16-17)8-15-14(19)11-5-4-6-13(7-11)18(20)21/h4-7,9H,3,8H2,1-2H3,(H,15,19).
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide has a molecular weight of 288.31 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 842455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).