2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine

C48H55Cl5N10O4 — CID 157166092

IUPAC2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine
SMILESCOc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(C)nc4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl.Cc1ccc(-c2n[nH]c(C)c2Cl)cn1
InChIInChI=1S/C24H27Cl2N5O2.C14H18Cl2N2O2.C10H10ClN3/c1-15-5-6-18(12-27-15)24-23(26)17(3)31(28-24)14-22(32)30-10-9-29(13-16(30)2)19-7-8-20(25)21(11-19)33-4;1-10-9-17(5-6-18(10)14(19)8-15)11-3-4-12(16)13(7-11)20-2;1-6-3-4-8(5-12-6)10-9(11)7(2)13-14-10/h5-8,11-12,16H,9-10,13-14H2,1-4H3;3-4,7,10H,5-6,8-9H2,1-2H3;3-5H,1-2H3,(H,13,14)/t16-;10-;/m00./s1
InChIKeyAMXUDJNGELHGBB-BMDUJTMFSA-N
MW1013.30 g/mol
LogP9.98
Rot. Bonds9

About 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine

2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine (PubChem CID 157166092) has the molecular formula C48H55Cl5N10O4 and a molecular weight of 1013.30 g/mol. Its IUPAC name is 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine.

Molecular Properties

Compound Name2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine
PubChem CID157166092
Molecular FormulaC48H55Cl5N10O4
Molecular Weight1013.30 g/mol
Exact Mass1010.29
IUPAC Name2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine
SMILESCOc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(C)nc4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl.Cc1ccc(-c2n[nH]c(C)c2Cl)cn1
InChIInChI=1S/C24H27Cl2N5O2.C14H18Cl2N2O2.C10H10ClN3/c1-15-5-6-18(12-27-15)24-23(26)17(3)31(28-24)14-22(32)30-10-9-29(13-16(30)2)19-7-8-20(25)21(11-19)33-4;1-10-9-17(5-6-18(10)14(19)8-15)11-3-4-12(16)13(7-11)20-2;1-6-3-4-8(5-12-6)10-9(11)7(2)13-14-10/h5-8,11-12,16H,9-10,13-14H2,1-4H3;3-4,7,10H,5-6,8-9H2,1-2H3;3-5H,1-2H3,(H,13,14)/t16-;10-;/m00./s1
InChIKeyAMXUDJNGELHGBB-BMDUJTMFSA-N
XLogP9.98
TPSA137.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.30
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine?
The IUPAC name of 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine (CID 157166092) is 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine.
What is the SMILES notation for 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine?
The canonical SMILES for 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine is COc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)ccc1Cl.COc1cc(N2CCN(C(=O)Cn3nc(-c4ccc(C)nc4)c(Cl)c3C)[C@@H](C)C2)ccc1Cl.Cc1ccc(-c2n[nH]c(C)c2Cl)cn1.
What is the InChIKey of 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine?
The InChIKey is AMXUDJNGELHGBB-BMDUJTMFSA-N. The full InChI is InChI=1S/C24H27Cl2N5O2.C14H18Cl2N2O2.C10H10ClN3/c1-15-5-6-18(12-27-15)24-23(26)17(3)31(28-24)14-22(32)30-10-9-29(13-16(30)2)19-7-8-20(25)21(11-19)33-4;1-10-9-17(5-6-18(10)14(19)8-15)11-3-4-12(16)13(7-11)20-2;1-6-3-4-8(5-12-6)10-9(11)7(2)13-14-10/h5-8,11-12,16H,9-10,13-14H2,1-4H3;3-4,7,10H,5-6,8-9H2,1-2H3;3-5H,1-2H3,(H,13,14)/t16-;10-;/m00./s1.
What are the key properties of 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine?
2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine has a molecular weight of 1013.30 g/mol, XLogP of 9.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(6-methyl-3-pyridinyl)pyrazol-1-yl]ethanone;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-2-methylpyridine is sourced from PubChem (CID 157166092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).