N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide

C21H20N4O3 — CID 51939030

IUPACN-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide
SMILESO=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O3/c26-21(16-8-4-9-17(12-16)25(27)28)23-19-10-5-11-20-18(19)13-22-24(20)14-15-6-2-1-3-7-15/h1-4,6-9,12-13,19H,5,10-11,14H2,(H,23,26)/t19-/m1/s1
InChIKeyVSEICDNODRHUEN-LJQANCHMSA-N
MW376.42 g/mol
LogP3.65
Rot. Bonds5

About N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide

N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide (PubChem CID 51939030) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide
PubChem CID51939030
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide
SMILESO=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N4O3/c26-21(16-8-4-9-17(12-16)25(27)28)23-19-10-5-11-20-18(19)13-22-24(20)14-15-6-2-1-3-7-15/h1-4,6-9,12-13,19H,5,10-11,14H2,(H,23,26)/t19-/m1/s1
InChIKeyVSEICDNODRHUEN-LJQANCHMSA-N
XLogP3.65
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.65
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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Related Compounds

N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-methylbenzamide
CID 31897730
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-(dimethylamino)benzamide
CID 51939181
N-[1-[(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-1-oxopropan-2-yl]-3-methylbenzamide
CID 55886441
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-(cyclopropylsulfamoyl)benzamide
CID 167879462
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-iodobenzamide
CID 55620439
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2,5-difluorobenzamide
CID 31899002
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-chloro-2-fluorobenzamide
CID 42957312
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-1H-pyrazole-5-carboxamide
CID 94241603
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide
CID 46424764
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-hydroxy-5-methylbenzamide
CID 46416483
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 46424971

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide?
The IUPAC name of N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide (CID 51939030) is N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide is O=C(N[C@@H]1CCCc2c1cnn2Cc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide?
The InChIKey is VSEICDNODRHUEN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-21(16-8-4-9-17(12-16)25(27)28)23-19-10-5-11-20-18(19)13-22-24(20)14-15-6-2-1-3-7-15/h1-4,6-9,12-13,19H,5,10-11,14H2,(H,23,26)/t19-/m1/s1.
What are the key properties of N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide?
N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide has a molecular weight of 376.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-3-nitrobenzamide is sourced from PubChem (CID 51939030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).