2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide

C28H24N5O3+ — CID 54449111

IUPAC2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide
SMILESC[n+]1cc2c([N+](=O)[O-])cccc2n1C(=O)NNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23N5O3/c1-31-20-24-25(18-11-19-26(24)33(35)36)32(31)27(34)29-30-28(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-20,30H,1H3/p+1
InChIKeyNTCYJJBBMHTGFH-UHFFFAOYSA-O
MW478.53 g/mol
LogP4.43
Rot. Bonds6

About 2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide

2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide (PubChem CID 54449111) has the molecular formula C28H24N5O3+ and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide.

Molecular Properties

Compound Name2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide
PubChem CID54449111
Molecular FormulaC28H24N5O3+
Molecular Weight478.53 g/mol
Exact Mass478.19
IUPAC Name2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide
SMILESC[n+]1cc2c([N+](=O)[O-])cccc2n1C(=O)NNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23N5O3/c1-31-20-24-25(18-11-19-26(24)33(35)36)32(31)27(34)29-30-28(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-20,30H,1H3/p+1
InChIKeyNTCYJJBBMHTGFH-UHFFFAOYSA-O
XLogP4.43
TPSA93.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-N-methyl-6-nitroindazole-1-carboxamide
CID 12285833
1-[(E)-[1-(4-methylphenyl)-3-(4-nitrophenyl)pyrazol-4-yl]methylideneamino]-3-phenylurea
CID 172453421
N-[5-(2-fluoro-4-nitrophenyl)-1-methylindazol-6-yl]-1,1-diphenylmethanimine
CID 140212279
n-Methyl-6-nitro-1h-indazole-1-carboxamide
CID 267954
1-(N-(4-Fluoro-3-nitrophenyl)carbamoyl)-6-nitro-1H-indazole
CID 1809918
(3-Fluorophenyl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium
CID 8221196
(4-Fluorophenyl)methyl-methyl-[(6-nitroindazol-1-yl)methyl]azanium
CID 8260242
1-(4-fluorophenyl)-2,2-dimethyl-N-[(6-nitroindazol-1-yl)methyl]propan-1-amine
CID 55813404
N-butyl-6-nitroindazole-1-carboxamide
CID 267955
N-(4-benzylphenyl)-6-(dimethylaminodiazenyl)indazole-1-carboxamide
CID 155814016
6-Nitro-1-tritylindazole
CID 15644405
1-[4-[2-[4-(Hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea
CID 22889740

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide?
The IUPAC name of 2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide (CID 54449111) is 2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide.
What is the SMILES notation for 2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide?
The canonical SMILES for 2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide is C[n+]1cc2c([N+](=O)[O-])cccc2n1C(=O)NNC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide?
The InChIKey is NTCYJJBBMHTGFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23N5O3/c1-31-20-24-25(18-11-19-26(24)33(35)36)32(31)27(34)29-30-28(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-20,30H,1H3/p+1.
What are the key properties of 2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide?
2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide has a molecular weight of 478.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide is sourced from PubChem (CID 54449111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).