5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide

C17H16N4O3 — CID 35411829

IUPAC5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
SMILESC[C@H](CNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIInChI=1S/C17H16N4O3/c1-11(12-5-3-2-4-6-12)10-18-17(22)16-14-9-13(21(23)24)7-8-15(14)19-20-16/h2-9,11H,10H2,1H3,(H,18,22)(H,19,20)/t11-/m1/s1
InChIKeyDPYCILUQEVSQAK-LLVKDONJSA-N
MW324.34 g/mol
LogP3.00
Rot. Bonds5

About 5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide

5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide (PubChem CID 35411829) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
PubChem CID35411829
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
SMILESC[C@H](CNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
InChIInChI=1S/C17H16N4O3/c1-11(12-5-3-2-4-6-12)10-18-17(22)16-14-9-13(21(23)24)7-8-15(14)19-20-16/h2-9,11H,10H2,1H3,(H,18,22)(H,19,20)/t11-/m1/s1
InChIKeyDPYCILUQEVSQAK-LLVKDONJSA-N
XLogP3.00
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.00
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-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
CID 119495670
N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide
CID 111429041
N-(1-hydroxypropan-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 78856338
(2R)-3-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]butanoic acid
CID 119368722
N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
CID 111480035
N-[(2S)-1-aminopropan-2-yl]-5-nitro-1H-indazole-3-carboxamide;hydrochloride
CID 120504848
N-benzyl-5-nitro-N-propan-2-yl-1H-indazole-3-carboxamide
CID 60550799
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917
4-oxo-N-[(2R)-2-phenylpropyl]-3H-phthalazine-1-carboxamide
CID 9070861
2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705
N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767268
5-nitro-N-(4-propan-2-yloxyphenyl)-1H-indazole-3-carboxamide
CID 60516598

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide (CID 35411829) is 5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide is C[C@H](CNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1.
What is the InChIKey of 5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide?
The InChIKey is DPYCILUQEVSQAK-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-11(12-5-3-2-4-6-12)10-18-17(22)16-14-9-13(21(23)24)7-8-15(14)19-20-16/h2-9,11H,10H2,1H3,(H,18,22)(H,19,20)/t11-/m1/s1.
What are the key properties of 5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide?
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 35411829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).