3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride

C23H27Cl3N6O — CID 22097335

IUPAC3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride
SMILESCc1cc(C)nc(-n2ncc(C(=O)CCN3CCN(c4cc(Cl)cc(Cl)c4)CC3)c2C)n1.Cl
InChIInChI=1S/C23H26Cl2N6O.ClH/c1-15-10-16(2)28-23(27-15)31-17(3)21(14-26-31)22(32)4-5-29-6-8-30(9-7-29)20-12-18(24)11-19(25)13-20;/h10-14H,4-9H2,1-3H3;1H
InChIKeyUBHMPVLVPATDMN-UHFFFAOYSA-N
MW509.87 g/mol
LogP4.71
Rot. Bonds6

About 3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride

3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride (PubChem CID 22097335) has the molecular formula C23H27Cl3N6O and a molecular weight of 509.87 g/mol. Its IUPAC name is 3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride
PubChem CID22097335
Molecular FormulaC23H27Cl3N6O
Molecular Weight509.87 g/mol
Exact Mass508.13
IUPAC Name3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride
SMILESCc1cc(C)nc(-n2ncc(C(=O)CCN3CCN(c4cc(Cl)cc(Cl)c4)CC3)c2C)n1.Cl
InChIInChI=1S/C23H26Cl2N6O.ClH/c1-15-10-16(2)28-23(27-15)31-17(3)21(14-26-31)22(32)4-5-29-6-8-30(9-7-29)20-12-18(24)11-19(25)13-20;/h10-14H,4-9H2,1-3H3;1H
InChIKeyUBHMPVLVPATDMN-UHFFFAOYSA-N
XLogP4.71
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.87
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride (CID 22097335) is 3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride is Cc1cc(C)nc(-n2ncc(C(=O)CCN3CCN(c4cc(Cl)cc(Cl)c4)CC3)c2C)n1.Cl.
What is the InChIKey of 3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride?
The InChIKey is UBHMPVLVPATDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N6O.ClH/c1-15-10-16(2)28-23(27-15)31-17(3)21(14-26-31)22(32)4-5-29-6-8-30(9-7-29)20-12-18(24)11-19(25)13-20;/h10-14H,4-9H2,1-3H3;1H.
What are the key properties of 3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride?
3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride has a molecular weight of 509.87 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-1-[1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 22097335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).