3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

C12H12N4O3 — CID 103856378

IUPAC3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1cn[nH]c1
InChIInChI=1S/C12H12N4O3/c1-8(10-6-13-14-7-10)15-12(17)9-3-2-4-11(5-9)16(18)19/h2-8H,1H3,(H,13,14)(H,15,17)
InChIKeyUKQLTOJLHLORGF-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.81
Rot. Bonds4

About 3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide

3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (PubChem CID 103856378) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
PubChem CID103856378
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)c1cn[nH]c1
InChIInChI=1S/C12H12N4O3/c1-8(10-6-13-14-7-10)15-12(17)9-3-2-4-11(5-9)16(18)19/h2-8H,1H3,(H,13,14)(H,15,17)
InChIKeyUKQLTOJLHLORGF-UHFFFAOYSA-N
XLogP1.81
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[1-(3-nitrophenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 54867729
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[(1R)-1-(4-iodophenyl)ethyl]-3-nitrobenzamide
CID 1324309
2-fluoro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211222
3-[(3-nitrobenzoyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 40740169
3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856189
3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
3-(2-aminoethyl)-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106217042
3-(methylamino)-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106218033
2,6-dichloro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856631
3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211219
N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-3-nitrobenzamide
CID 55653730

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The IUPAC name of 3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide (CID 103856378) is 3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)c1cn[nH]c1.
What is the InChIKey of 3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
The InChIKey is UKQLTOJLHLORGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8(10-6-13-14-7-10)15-12(17)9-3-2-4-11(5-9)16(18)19/h2-8H,1H3,(H,13,14)(H,15,17).
What are the key properties of 3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide?
3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide has a molecular weight of 260.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 103856378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).