4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide

C16H18N4O4 — CID 121145194

IUPAC4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC2CCCCO2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N4O4/c21-16(12-4-6-14(7-5-12)20(22)23)18-13-9-17-19(10-13)11-15-3-1-2-8-24-15/h4-7,9-10,15H,1-3,8,11H2,(H,18,21)
InChIKeySWOQYUAZPFZEDJ-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.61
Rot. Bonds5

About 4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide

4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide (PubChem CID 121145194) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
PubChem CID121145194
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC2CCCCO2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N4O4/c21-16(12-4-6-14(7-5-12)20(22)23)18-13-9-17-19(10-13)11-15-3-1-2-8-24-15/h4-7,9-10,15H,1-3,8,11H2,(H,18,21)
InChIKeySWOQYUAZPFZEDJ-UHFFFAOYSA-N
XLogP2.61
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
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

4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145185
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide
CID 129354391
N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
CID 129356006
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 129354398
N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]-4-nitrobenzamide
CID 90622579
4-[(carbamoylamino)methyl]-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 136578207
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]naphthalene-2-carboxamide
CID 165126942
2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
CID 129354375
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]indolizine-2-carboxamide
CID 129355829
3-(dimethylamino)-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
CID 129356187
2-cyclopentyl-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]acetamide
CID 129355562
3,4,5-trimethoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145179

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide (CID 121145194) is 4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(CC2CCCCO2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide?
The InChIKey is SWOQYUAZPFZEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-16(12-4-6-14(7-5-12)20(22)23)18-13-9-17-19(10-13)11-15-3-1-2-8-24-15/h4-7,9-10,15H,1-3,8,11H2,(H,18,21).
What are the key properties of 4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide?
4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide has a molecular weight of 330.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 121145194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).