2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid

C21H23ClN6O3 — CID 71184446

IUPAC2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid
SMILESNCC1(c2cccc(Cl)c2)CCC(n2nc(-c3cn(CC(=O)O)nn3)ccc2=O)CC1
InChIInChI=1S/C21H23ClN6O3/c22-15-3-1-2-14(10-15)21(13-23)8-6-16(7-9-21)28-19(29)5-4-17(25-28)18-11-27(26-24-18)12-20(30)31/h1-5,10-11,16H,6-9,12-13,23H2,(H,30,31)
InChIKeyDFQXZFRBYSAVNI-UHFFFAOYSA-N
MW442.91 g/mol
LogP2.25
Rot. Bonds6

About 2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid

2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid (PubChem CID 71184446) has the molecular formula C21H23ClN6O3 and a molecular weight of 442.91 g/mol. Its IUPAC name is 2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid
PubChem CID71184446
Molecular FormulaC21H23ClN6O3
Molecular Weight442.91 g/mol
Exact Mass442.15
IUPAC Name2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid
SMILESNCC1(c2cccc(Cl)c2)CCC(n2nc(-c3cn(CC(=O)O)nn3)ccc2=O)CC1
InChIInChI=1S/C21H23ClN6O3/c22-15-3-1-2-14(10-15)21(13-23)8-6-16(7-9-21)28-19(29)5-4-17(25-28)18-11-27(26-24-18)12-20(30)31/h1-5,10-11,16H,6-9,12-13,23H2,(H,30,31)
InChIKeyDFQXZFRBYSAVNI-UHFFFAOYSA-N
XLogP2.25
TPSA128.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid with MolForge

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Related Compounds

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
CID 71184621
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
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-oxo-6-phenylpyridazine-4-carbohydrazide
CID 69095899
3-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)benzamide
CID 70296288
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]-N-cyclopropyl-3-oxo-6-phenylpyridazine-4-carboxamide;formic acid
CID 71184753
tert-butyl N-[[4-[3-[5-(2-amino-2-oxoethyl)-2H-triazol-4-yl]-6-oxopyridazin-1-yl]-1-(3-chlorophenyl)cyclohexyl]methyl]carbamate
CID 71184344
4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]benzamide;hydrochloride
CID 71184532
2-[4-(3-chlorophenyl)-4-methylcyclohexyl]-6-(1H-pyrazol-5-yl)pyridazin-3-one
CID 71202333

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid (CID 71184446) is 2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid is NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3cn(CC(=O)O)nn3)ccc2=O)CC1.
What is the InChIKey of 2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid?
The InChIKey is DFQXZFRBYSAVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O3/c22-15-3-1-2-14(10-15)21(13-23)8-6-16(7-9-21)28-19(29)5-4-17(25-28)18-11-27(26-24-18)12-20(30)31/h1-5,10-11,16H,6-9,12-13,23H2,(H,30,31).
What are the key properties of 2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid?
2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid has a molecular weight of 442.91 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-oxopyridazin-3-yl]triazol-1-yl]acetic acid is sourced from PubChem (CID 71184446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).