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

C12H13N5O3 — CID 106214055

IUPAC3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
SMILESCC(Nc1ccc(C(N)=O)cc1[N+](=O)[O-])c1cn[nH]c1
InChIInChI=1S/C12H13N5O3/c1-7(9-5-14-15-6-9)16-10-3-2-8(12(13)18)4-11(10)17(19)20/h2-7,16H,1H3,(H2,13,18)(H,14,15)
InChIKeyPXFOPBXEBJPQNW-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.59
Rot. Bonds5

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

3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide (PubChem CID 106214055) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide.

Molecular Properties

Compound Name3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
PubChem CID106214055
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
SMILESCC(Nc1ccc(C(N)=O)cc1[N+](=O)[O-])c1cn[nH]c1
InChIInChI=1S/C12H13N5O3/c1-7(9-5-14-15-6-9)16-10-3-2-8(12(13)18)4-11(10)17(19)20/h2-7,16H,1H3,(H2,13,18)(H,14,15)
InChIKeyPXFOPBXEBJPQNW-UHFFFAOYSA-N
XLogP1.59
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.59
H-Bond Donors ≤ 53
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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Related Compounds

3-amino-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide
CID 106217149
4-[1-(5-methylthiophen-2-yl)ethylamino]-3-nitrobenzamide
CID 61362807
4-[[1-(4-fluorophenyl)-2-methylpropyl]amino]-3-nitrobenzamide
CID 24508455
3,4-dichloro-5-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106211219
3-nitro-4-(pent-1-yn-3-ylamino)benzamide
CID 106231324
3-nitro-4-(4,4,4-trifluorobutan-2-ylamino)benzamide
CID 104854539
3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 106214049
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
CID 61246450
4-nitro-3-propan-2-yloxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 106544716
4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]-3-nitrobenzamide
CID 103111493
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
4-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-nitrobenzamide
CID 9283326

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide?
The IUPAC name of 3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide (CID 106214055) is 3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide.
What is the SMILES notation for 3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide?
The canonical SMILES for 3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide is CC(Nc1ccc(C(N)=O)cc1[N+](=O)[O-])c1cn[nH]c1.
What is the InChIKey of 3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide?
The InChIKey is PXFOPBXEBJPQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-7(9-5-14-15-6-9)16-10-3-2-8(12(13)18)4-11(10)17(19)20/h2-7,16H,1H3,(H2,13,18)(H,14,15).
What are the key properties of 3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide?
3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide has a molecular weight of 275.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[1-(1H-pyrazol-4-yl)ethylamino]benzamide is sourced from PubChem (CID 106214055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).