1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid

C20H26Cl2N4O5 — CID 91562464

IUPAC1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.CN1CCN(CC(O)COc2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C17H22Cl2N4O2.C3H4O3/c1-21-6-8-22(9-7-21)11-14(24)12-25-17-4-5-23(20-17)13-2-3-15(18)16(19)10-13;1-2(4)3(5)6/h2-5,10,14,24H,6-9,11-12H2,1H3;1H3,(H,5,6)
InChIKeyNIFPIHAXQIOMJH-UHFFFAOYSA-N
MW473.36 g/mol
LogP1.83
Rot. Bonds7

About 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid

1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid (PubChem CID 91562464) has the molecular formula C20H26Cl2N4O5 and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid
PubChem CID91562464
Molecular FormulaC20H26Cl2N4O5
Molecular Weight473.36 g/mol
Exact Mass472.13
IUPAC Name1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid
SMILESCC(=O)C(=O)O.CN1CCN(CC(O)COc2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C17H22Cl2N4O2.C3H4O3/c1-21-6-8-22(9-7-21)11-14(24)12-25-17-4-5-23(20-17)13-2-3-15(18)16(19)10-13;1-2(4)3(5)6/h2-5,10,14,24H,6-9,11-12H2,1H3;1H3,(H,5,6)
InChIKeyNIFPIHAXQIOMJH-UHFFFAOYSA-N
XLogP1.83
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-morpholin-4-ylpropan-2-ol;oxalic acid
CID 66781388
1-[1-(3-chloro-4-methylphenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-ol
CID 67587874
2-[1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-piperidin-1-ylpropan-2-yl]oxy-2-oxoacetic acid
CID 91196794
2-[3-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-2-hydroxy-1-pyrrolidin-1-ylpropoxy]-2-oxoacetic acid
CID 118893604
1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylbutoxy)pyrazole
CID 11674772
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 16645513
1-[2-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxyethyl]piperidine
CID 11667265
1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 2770407
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7081025
N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 2962059
[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]urea
CID 67250924

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid (CID 91562464) is 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid is CC(=O)C(=O)O.CN1CCN(CC(O)COc2ccn(-c3ccc(Cl)c(Cl)c3)n2)CC1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid?
The InChIKey is NIFPIHAXQIOMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N4O2.C3H4O3/c1-21-6-8-22(9-7-21)11-14(24)12-25-17-4-5-23(20-17)13-2-3-15(18)16(19)10-13;1-2(4)3(5)6/h2-5,10,14,24H,6-9,11-12H2,1H3;1H3,(H,5,6).
What are the key properties of 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid?
1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid has a molecular weight of 473.36 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)pyrazol-3-yl]oxy-3-(4-methylpiperazin-1-yl)propan-2-ol;2-oxopropanoic acid is sourced from PubChem (CID 91562464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).