5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide

C26H26N6O3 — CID 36553598

IUPAC5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide
SMILESO=C(NCc1ccccc1CN1CCN(c2ccccc2)CC1)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C26H26N6O3/c33-26(25-23-16-22(32(34)35)10-11-24(23)28-29-25)27-17-19-6-4-5-7-20(19)18-30-12-14-31(15-13-30)21-8-2-1-3-9-21/h1-11,16H,12-15,17-18H2,(H,27,33)(H,28,29)
InChIKeyKKSIAJIJPFUFBN-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.72
Rot. Bonds7

About 5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide

5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide (PubChem CID 36553598) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide
PubChem CID36553598
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide
SMILESO=C(NCc1ccccc1CN1CCN(c2ccccc2)CC1)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C26H26N6O3/c33-26(25-23-16-22(32(34)35)10-11-24(23)28-29-25)27-17-19-6-4-5-7-20(19)18-30-12-14-31(15-13-30)21-8-2-1-3-9-21/h1-11,16H,12-15,17-18H2,(H,27,33)(H,28,29)
InChIKeyKKSIAJIJPFUFBN-UHFFFAOYSA-N
XLogP3.72
TPSA107.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
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

5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
4-nitro-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9142408
5-nitro-N-(3-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide;hydrochloride
CID 119391354
2-(4-nitrophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8969055
N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]pyridine-2-carboxamide
CID 39173441
N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
CID 119495670
5-ethyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 138993303
5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-indazole-3-carboxamide
CID 119510662
N-[(4-fluoro-3-methylphenyl)methyl]-5-nitro-1H-indazole-3-carboxamide
CID 35413572
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 86946002
N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide
CID 111429041
2-[4-[(5-nitro-1H-indazole-3-carbonyl)amino]oxan-4-yl]acetic acid
CID 119215107

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide (CID 36553598) is 5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide is O=C(NCc1ccccc1CN1CCN(c2ccccc2)CC1)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide?
The InChIKey is KKSIAJIJPFUFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c33-26(25-23-16-22(32(34)35)10-11-24(23)28-29-25)27-17-19-6-4-5-7-20(19)18-30-12-14-31(15-13-30)21-8-2-1-3-9-21/h1-11,16H,12-15,17-18H2,(H,27,33)(H,28,29).
What are the key properties of 5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide?
5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 36553598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).