2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide

C24H26ClN5O2 — CID 69095899

IUPAC2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide
SMILESNCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccccc3)cc(C(=O)NN)c2=O)CC1
InChIInChI=1S/C24H26ClN5O2/c25-18-8-4-7-17(13-18)24(15-26)11-9-19(10-12-24)30-23(32)20(22(31)28-27)14-21(29-30)16-5-2-1-3-6-16/h1-8,13-14,19H,9-12,15,26-27H2,(H,28,31)
InChIKeySJZDZAYFMOFLRU-UHFFFAOYSA-N
MW451.96 g/mol
LogP3.18
Rot. Bonds5

About 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide (PubChem CID 69095899) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide
PubChem CID69095899
Molecular FormulaC24H26ClN5O2
Molecular Weight451.96 g/mol
Exact Mass451.18
IUPAC Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide
SMILESNCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccccc3)cc(C(=O)NN)c2=O)CC1
InChIInChI=1S/C24H26ClN5O2/c25-18-8-4-7-17(13-18)24(15-26)11-9-19(10-12-24)30-23(32)20(22(31)28-27)14-21(29-30)16-5-2-1-3-6-16/h1-8,13-14,19H,9-12,15,26-27H2,(H,28,31)
InChIKeySJZDZAYFMOFLRU-UHFFFAOYSA-N
XLogP3.18
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid
CID 71184753
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
CID 71184621
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(1-oxidopyridin-1-ium-3-yl)-3-oxopyridazine-4-carboxylic acid
CID 123351477
N-[[2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazin-4-yl]amino]formamide
CID 174584804
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-(4-methylphenyl)pyridazin-3-one
CID 70296028
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride
CID 71184626
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-quinolin-3-ylpyridazin-3-one
CID 70297090
3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
CID 70296288
2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid
CID 71184446
ethyl 2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-3-oxo-6-pyridin-3-ylpyridazine-4-carboxylate
CID 70296708
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-1,4-dihydroisoquinolin-3-one
CID 70297048
2-[4-(aminomethyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carboxamide
CID 143706047

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide?
The IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide (CID 69095899) is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide.
What is the SMILES notation for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide?
The canonical SMILES for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide is NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3ccccc3)cc(C(=O)NN)c2=O)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide?
The InChIKey is SJZDZAYFMOFLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c25-18-8-4-7-17(13-18)24(15-26)11-9-19(10-12-24)30-23(32)20(22(31)28-27)14-21(29-30)16-5-2-1-3-6-16/h1-8,13-14,19H,9-12,15,26-27H2,(H,28,31).
What are the key properties of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide?
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide has a molecular weight of 451.96 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide is sourced from PubChem (CID 69095899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).