5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide

C15H17F3N6O3 — CID 120811569

IUPAC5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H17F3N6O3/c16-15(17,18)12(23-5-3-19-4-6-23)8-20-14(25)13-10-7-9(24(26)27)1-2-11(10)21-22-13/h1-2,7,12,19H,3-6,8H2,(H,20,25)(H,21,22)
InChIKeyJDORVZGKNNXDQY-UHFFFAOYSA-N
MW386.33 g/mol
LogP1.04
Rot. Bonds5

About 5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide

5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide (PubChem CID 120811569) has the molecular formula C15H17F3N6O3 and a molecular weight of 386.33 g/mol. Its IUPAC name is 5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide
PubChem CID120811569
Molecular FormulaC15H17F3N6O3
Molecular Weight386.33 g/mol
Exact Mass386.13
IUPAC Name5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide
SMILESO=C(NCC(N1CCNCC1)C(F)(F)F)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H17F3N6O3/c16-15(17,18)12(23-5-3-19-4-6-23)8-20-14(25)13-10-7-9(24(26)27)1-2-11(10)21-22-13/h1-2,7,12,19H,3-6,8H2,(H,20,25)(H,21,22)
InChIKeyJDORVZGKNNXDQY-UHFFFAOYSA-N
XLogP1.04
TPSA116.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 51.04
H-Bond Donors ≤ 53
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-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813479
5-nitro-N-(3-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide;hydrochloride
CID 119391354
3-(3-nitrophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide
CID 120812383
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
2-(4-nitropyrazol-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
CID 120813291
5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-indazole-3-carboxamide
CID 119510662
3-(4-fluorophenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 120811604
N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide
CID 111429041
N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767268
N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
CID 111480035
N-[2-[(R)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767269
N-(1-hydroxypropan-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 78856338

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide?
The IUPAC name of 5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide (CID 120811569) is 5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide is O=C(NCC(N1CCNCC1)C(F)(F)F)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide?
The InChIKey is JDORVZGKNNXDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O3/c16-15(17,18)12(23-5-3-19-4-6-23)8-20-14(25)13-10-7-9(24(26)27)1-2-11(10)21-22-13/h1-2,7,12,19H,3-6,8H2,(H,20,25)(H,21,22).
What are the key properties of 5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide?
5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide has a molecular weight of 386.33 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 120811569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).