2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride

C22H24Cl2N4O — CID 71184626

IUPAC2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride
SMILESCl.NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3cccnc3)ccc2=O)CC1
InChIInChI=1S/C22H23ClN4O.ClH/c23-18-5-1-4-17(13-18)22(15-24)10-8-19(9-11-22)27-21(28)7-6-20(26-27)16-3-2-12-25-14-16;/h1-7,12-14,19H,8-11,15,24H2;1H
InChIKeyZESGYMBWTQXRNQ-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.39
Rot. Bonds4

About 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride

2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride (PubChem CID 71184626) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride
PubChem CID71184626
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride
SMILESCl.NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3cccnc3)ccc2=O)CC1
InChIInChI=1S/C22H23ClN4O.ClH/c23-18-5-1-4-17(13-18)22(15-24)10-8-19(9-11-22)27-21(28)7-6-20(26-27)16-3-2-12-25-14-16;/h1-7,12-14,19H,8-11,15,24H2;1H
InChIKeyZESGYMBWTQXRNQ-UHFFFAOYSA-N
XLogP4.39
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride?
The IUPAC name of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride (CID 71184626) is 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride.
What is the SMILES notation for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride?
The canonical SMILES for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride is Cl.NCC1(c2cccc(Cl)c2)CCC(n2nc(-c3cccnc3)ccc2=O)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride?
The InChIKey is ZESGYMBWTQXRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O.ClH/c23-18-5-1-4-17(13-18)22(15-24)10-8-19(9-11-22)27-21(28)7-6-20(26-27)16-3-2-12-25-14-16;/h1-7,12-14,19H,8-11,15,24H2;1H.
What are the key properties of 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride?
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride has a molecular weight of 431.37 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-pyridin-3-ylpyridazin-3-one;hydrochloride is sourced from PubChem (CID 71184626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).