2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile

C50H53Cl5N12O4 — CID 157175470

IUPAC2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile
SMILESCCOc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)ccc1Cl.CCOc1cc(N2CCN(C(=O)Cn3nc(-c4cccc(C#N)n4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl.Cc1[nH]nc(-c2cccc(C#N)n2)c1Cl
InChIInChI=1S/C25H26Cl2N6O2.C15H20Cl2N2O2.C10H7ClN4/c1-4-35-22-12-19(8-9-20(22)26)31-10-11-32(16(2)14-31)23(34)15-33-17(3)24(27)25(30-33)21-7-5-6-18(13-28)29-21;1-3-21-14-8-12(4-5-13(14)17)18-6-7-19(11(2)10-18)15(20)9-16;1-6-9(11)10(15-14-6)8-4-2-3-7(5-12)13-8/h5-9,12,16H,4,10-11,14-15H2,1-3H3;4-5,8,11H,3,6-7,9-10H2,1-2H3;2-4H,1H3,(H,14,15)/t16-;11-;/m00./s1
InChIKeyANYLANBIFUDMBP-HHLILFFCSA-N
MW1063.32 g/mol
LogP9.89
Rot. Bonds11

About 2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile

2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile (PubChem CID 157175470) has the molecular formula C50H53Cl5N12O4 and a molecular weight of 1063.32 g/mol. Its IUPAC name is 2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile
PubChem CID157175470
Molecular FormulaC50H53Cl5N12O4
Molecular Weight1063.32 g/mol
Exact Mass1060.28
IUPAC Name2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile
SMILESCCOc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)ccc1Cl.CCOc1cc(N2CCN(C(=O)Cn3nc(-c4cccc(C#N)n4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl.Cc1[nH]nc(-c2cccc(C#N)n2)c1Cl
InChIInChI=1S/C25H26Cl2N6O2.C15H20Cl2N2O2.C10H7ClN4/c1-4-35-22-12-19(8-9-20(22)26)31-10-11-32(16(2)14-31)23(34)15-33-17(3)24(27)25(30-33)21-7-5-6-18(13-28)29-21;1-3-21-14-8-12(4-5-13(14)17)18-6-7-19(11(2)10-18)15(20)9-16;1-6-9(11)10(15-14-6)8-4-2-3-7(5-12)13-8/h5-9,12,16H,4,10-11,14-15H2,1-3H3;4-5,8,11H,3,6-7,9-10H2,1-2H3;2-4H,1H3,(H,14,15)/t16-;11-;/m00./s1
InChIKeyANYLANBIFUDMBP-HHLILFFCSA-N
XLogP9.89
TPSA185.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.32
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile?
The IUPAC name of 2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile (CID 157175470) is 2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile?
The canonical SMILES for 2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile is CCOc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)ccc1Cl.CCOc1cc(N2CCN(C(=O)Cn3nc(-c4cccc(C#N)n4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl.Cc1[nH]nc(-c2cccc(C#N)n2)c1Cl.
What is the InChIKey of 2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile?
The InChIKey is ANYLANBIFUDMBP-HHLILFFCSA-N. The full InChI is InChI=1S/C25H26Cl2N6O2.C15H20Cl2N2O2.C10H7ClN4/c1-4-35-22-12-19(8-9-20(22)26)31-10-11-32(16(2)14-31)23(34)15-33-17(3)24(27)25(30-33)21-7-5-6-18(13-28)29-21;1-3-21-14-8-12(4-5-13(14)17)18-6-7-19(11(2)10-18)15(20)9-16;1-6-9(11)10(15-14-6)8-4-2-3-7(5-12)13-8/h5-9,12,16H,4,10-11,14-15H2,1-3H3;4-5,8,11H,3,6-7,9-10H2,1-2H3;2-4H,1H3,(H,14,15)/t16-;11-;/m00./s1.
What are the key properties of 2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile?
2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile has a molecular weight of 1063.32 g/mol, XLogP of 9.89, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]ethanone;6-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-ethoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]pyridine-2-carbonitrile;6-(4-chloro-5-methyl-1H-pyrazol-3-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 157175470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).