1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide

C18H17N5O3S — CID 21092638

IUPAC1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide
SMILESNNC(=O)c1nn(-c2ccc(OOSN)cc2)c2c1CCc1ccccc1-2
InChIInChI=1S/C18H17N5O3S/c19-21-18(24)16-15-10-5-11-3-1-2-4-14(11)17(15)23(22-16)12-6-8-13(9-7-12)25-26-27-20/h1-4,6-9H,5,10,19-20H2,(H,21,24)
InChIKeyXAFUAYLMNMMNNC-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.07
Rot. Bonds5

About 1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide

1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide (PubChem CID 21092638) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide.

Molecular Properties

Compound Name1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide
PubChem CID21092638
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide
SMILESNNC(=O)c1nn(-c2ccc(OOSN)cc2)c2c1CCc1ccccc1-2
InChIInChI=1S/C18H17N5O3S/c19-21-18(24)16-15-10-5-11-3-1-2-4-14(11)17(15)23(22-16)12-6-8-13(9-7-12)25-26-27-20/h1-4,6-9H,5,10,19-20H2,(H,21,24)
InChIKeyXAFUAYLMNMMNNC-UHFFFAOYSA-N
XLogP2.07
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminosulfanylperoxyphenyl)-5H-isothiochromeno[4,3-c]pyrazole-3-carboxamide
CID 10221757
3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanamide
CID 69363165
ethyl 1-[4-[5-(diethylamino)pentan-2-ylcarbamoyl]phenyl]-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 46090724
8-(methylamino)-1-phenyl-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142828818
8-[(4-methoxybenzoyl)amino]-1-(4-methylsulfonylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291542
1-(4-chlorophenyl)-N-[2-(diethylamino)ethyl]-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carboxamide;hydrochloride
CID 5351294
1-(2-methoxyethyl)-4,5-dihydrobenzo[g]indazole-3-carboxylic acid
CID 28916964
1-(4-aminosulfanylphenyl)-8-(thiophene-2-carbonylamino)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 87999814
1-(4-aminosulfanylphenyl)-8-formamido-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 142828755
8-[(2-chlorobenzoyl)amino]-1-(4-pyrrol-1-ylphenyl)-4,5-dihydrobenzo[g]indazole-3-carboxamide
CID 22291802
methyl 2-cyano-3-oxo-N-phenyl-3-(1-phenyl-4,5-dihydrobenzo[g]indazol-3-yl)propanimidothioate
CID 170857935
4-(4H-indeno[2,1-d]pyrazol-1-yl)-N-(2-methoxyethyl)benzamide
CID 91113005

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide?
The IUPAC name of 1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide (CID 21092638) is 1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide.
What is the SMILES notation for 1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide?
The canonical SMILES for 1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide is NNC(=O)c1nn(-c2ccc(OOSN)cc2)c2c1CCc1ccccc1-2.
What is the InChIKey of 1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide?
The InChIKey is XAFUAYLMNMMNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c19-21-18(24)16-15-10-5-11-3-1-2-4-14(11)17(15)23(22-16)12-6-8-13(9-7-12)25-26-27-20/h1-4,6-9H,5,10,19-20H2,(H,21,24).
What are the key properties of 1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide?
1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide has a molecular weight of 383.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminosulfanylperoxyphenyl)-4,5-dihydrobenzo[g]indazole-3-carbohydrazide is sourced from PubChem (CID 21092638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).