1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione

C21H26Cl2N4O2 — CID 121448710

IUPAC1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione
SMILESCC(=O)CC(Cc1cc(C)nn1C)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C21H26Cl2N4O2/c1-14-8-19(25(3)24-14)10-16(9-15(2)28)21(29)27-6-4-26(5-7-27)20-12-17(22)11-18(23)13-20/h8,11-13,16H,4-7,9-10H2,1-3H3
InChIKeyOGXHZRCLSOAMHG-UHFFFAOYSA-N
MW437.37 g/mol
LogP3.52
Rot. Bonds6

About 1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione

1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione (PubChem CID 121448710) has the molecular formula C21H26Cl2N4O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is 1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione
PubChem CID121448710
Molecular FormulaC21H26Cl2N4O2
Molecular Weight437.37 g/mol
Exact Mass436.14
IUPAC Name1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione
SMILESCC(=O)CC(Cc1cc(C)nn1C)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C21H26Cl2N4O2/c1-14-8-19(25(3)24-14)10-16(9-15(2)28)21(29)27-6-4-26(5-7-27)20-12-17(22)11-18(23)13-20/h8,11-13,16H,4-7,9-10H2,1-3H3
InChIKeyOGXHZRCLSOAMHG-UHFFFAOYSA-N
XLogP3.52
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-ethylpentane-1,4-dione
CID 121448950
6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid
CID 104681535
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 113080325
1-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-2-methoxypentane-1,4-dione
CID 137467859
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 879682
N-[[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-methyl-3-oxopropyl]carbamoyl]acetamide
CID 166781157
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 113080329
(2S)-2-amino-3-(2,5-dimethylpyrazol-3-yl)propanamide
CID 141403090
(2S)-2-amino-1-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-3-(4-hydroxyphenyl)propan-1-one;dihydrochloride
CID 154896415
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46339583
[4-(3,5-dichlorophenyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 113080335
N-[1-(3,5-dichlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine
CID 104996379

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione?
The IUPAC name of 1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione (CID 121448710) is 1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione?
The canonical SMILES for 1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione is CC(=O)CC(Cc1cc(C)nn1C)C(=O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione?
The InChIKey is OGXHZRCLSOAMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2N4O2/c1-14-8-19(25(3)24-14)10-16(9-15(2)28)21(29)27-6-4-26(5-7-27)20-12-17(22)11-18(23)13-20/h8,11-13,16H,4-7,9-10H2,1-3H3.
What are the key properties of 1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione?
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione has a molecular weight of 437.37 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-2-[(2,5-dimethylpyrazol-3-yl)methyl]pentane-1,4-dione is sourced from PubChem (CID 121448710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).