2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane

C51H61Cl5N12O6 — CID 157090703

IUPAC2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane
SMILESC.CNC(=O)c1ccc(-c2n[nH]c(C)c2Cl)cn1.CNC(=O)c1ccc(-c2nn(CC(=O)N3CCN(c4ccc(Cl)c(OC)c4)C[C@@H]3C)c(C)c2Cl)cn1.COc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C25H28Cl2N6O3.C14H18Cl2N2O2.C11H11ClN4O.CH4/c1-15-13-31(18-6-7-19(26)21(11-18)36-4)9-10-32(15)22(34)14-33-16(2)23(27)24(30-33)17-5-8-20(29-12-17)25(35)28-3;1-10-9-17(5-6-18(10)14(19)8-15)11-3-4-12(16)13(7-11)20-2;1-6-9(12)10(16-15-6)7-3-4-8(14-5-7)11(17)13-2;/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,28,35);3-4,7,10H,5-6,8-9H2,1-2H3;3-5H,1-2H3,(H,13,17)(H,15,16);1H4/t15-;10-;;/m00../s1
InChIKeyAEPZRUMIWMVJHA-KMEIKLAGSA-N
MW1115.39 g/mol
LogP8.72
Rot. Bonds11

About 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane

2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane (PubChem CID 157090703) has the molecular formula C51H61Cl5N12O6 and a molecular weight of 1115.39 g/mol. Its IUPAC name is 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane.

Molecular Properties

Compound Name2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane
PubChem CID157090703
Molecular FormulaC51H61Cl5N12O6
Molecular Weight1115.39 g/mol
Exact Mass1112.33
IUPAC Name2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane
SMILESC.CNC(=O)c1ccc(-c2n[nH]c(C)c2Cl)cn1.CNC(=O)c1ccc(-c2nn(CC(=O)N3CCN(c4ccc(Cl)c(OC)c4)C[C@@H]3C)c(C)c2Cl)cn1.COc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C25H28Cl2N6O3.C14H18Cl2N2O2.C11H11ClN4O.CH4/c1-15-13-31(18-6-7-19(26)21(11-18)36-4)9-10-32(15)22(34)14-33-16(2)23(27)24(30-33)17-5-8-20(29-12-17)25(35)28-3;1-10-9-17(5-6-18(10)14(19)8-15)11-3-4-12(16)13(7-11)20-2;1-6-9(12)10(16-15-6)7-3-4-8(14-5-7)11(17)13-2;/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,28,35);3-4,7,10H,5-6,8-9H2,1-2H3;3-5H,1-2H3,(H,13,17)(H,15,16);1H4/t15-;10-;;/m00../s1
InChIKeyAEPZRUMIWMVJHA-KMEIKLAGSA-N
XLogP8.72
TPSA196.04 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.39
LogP ≤ 58.72
H-Bond Donors ≤ 53
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-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane 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;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane?
The IUPAC name of 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane (CID 157090703) is 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane.
What is the SMILES notation for 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane?
The canonical SMILES for 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane is C.CNC(=O)c1ccc(-c2n[nH]c(C)c2Cl)cn1.CNC(=O)c1ccc(-c2nn(CC(=O)N3CCN(c4ccc(Cl)c(OC)c4)C[C@@H]3C)c(C)c2Cl)cn1.COc1cc(N2CCN(C(=O)CCl)[C@@H](C)C2)ccc1Cl.
What is the InChIKey of 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane?
The InChIKey is AEPZRUMIWMVJHA-KMEIKLAGSA-N. The full InChI is InChI=1S/C25H28Cl2N6O3.C14H18Cl2N2O2.C11H11ClN4O.CH4/c1-15-13-31(18-6-7-19(26)21(11-18)36-4)9-10-32(15)22(34)14-33-16(2)23(27)24(30-33)17-5-8-20(29-12-17)25(35)28-3;1-10-9-17(5-6-18(10)14(19)8-15)11-3-4-12(16)13(7-11)20-2;1-6-9(12)10(16-15-6)7-3-4-8(14-5-7)11(17)13-2;/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,28,35);3-4,7,10H,5-6,8-9H2,1-2H3;3-5H,1-2H3,(H,13,17)(H,15,16);1H4/t15-;10-;;/m00../s1.
What are the key properties of 2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane?
2-chloro-1-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane has a molecular weight of 1115.39 g/mol, XLogP of 8.72, 11 rotatable bonds, 3 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-methoxyphenyl)-2-methylpiperazin-1-yl]ethanone;5-[4-chloro-1-[2-[(2S)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-oxoethyl]-5-methylpyrazol-3-yl]-N-methylpyridine-2-carboxamide;5-(4-chloro-5-methyl-1H-pyrazol-3-yl)-N-methylpyridine-2-carboxamide;methane is sourced from PubChem (CID 157090703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).