N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide

C19H18N6O3 — CID 56510222

IUPACN-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide
SMILESCC(C)(C)n1c(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)nc2ccccc21
InChIInChI=1S/C19H18N6O3/c1-19(2,3)24-15-7-5-4-6-14(15)20-18(24)21-17(26)16-12-10-11(25(27)28)8-9-13(12)22-23-16/h4-10H,1-3H3,(H,22,23)(H,20,21,26)
InChIKeyCIHFYMKIJSDNLJ-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.83
Rot. Bonds3

About N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide

N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide (PubChem CID 56510222) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide
PubChem CID56510222
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC NameN-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide
SMILESCC(C)(C)n1c(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)nc2ccccc21
InChIInChI=1S/C19H18N6O3/c1-19(2,3)24-15-7-5-4-6-14(15)20-18(24)21-17(26)16-12-10-11(25(27)28)8-9-13(12)22-23-16/h4-10H,1-3H3,(H,22,23)(H,20,21,26)
InChIKeyCIHFYMKIJSDNLJ-UHFFFAOYSA-N
XLogP3.83
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.83
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

N-(1-tert-butylbenzimidazol-2-yl)-2-(5-nitroindol-1-yl)acetamide
CID 71883752
N-(3-chlorophenyl)-5-nitro-1H-indazole-3-carboxamide
CID 35374426
N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
CID 111480035
N-(1-hydroxypropan-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 78856338
6-nitro-4-oxo-N-phenyl-1H-cinnoline-3-carboxamide
CID 21241476
N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide
CID 112821488
N-[2-[(R)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767269
5-nitro-N-(4-propan-2-yloxyphenyl)-1H-indazole-3-carboxamide
CID 60516598
N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767268
6-nitro-4-oxo-N-pyridin-2-yl-1H-cinnoline-3-carboxamide
CID 21241436
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 35412407

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide?
The IUPAC name of N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide (CID 56510222) is N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide?
The canonical SMILES for N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide is CC(C)(C)n1c(NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)nc2ccccc21.
What is the InChIKey of N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide?
The InChIKey is CIHFYMKIJSDNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-19(2,3)24-15-7-5-4-6-14(15)20-18(24)21-17(26)16-12-10-11(25(27)28)8-9-13(12)22-23-16/h4-10H,1-3H3,(H,22,23)(H,20,21,26).
What are the key properties of N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide?
N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 378.39 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylbenzimidazol-2-yl)-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 56510222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).