1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole

C23H20Cl2N4O3 — CID 12833827

IUPAC1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(-c4ccn[nH]4)cc3)O2)c(Cl)c1
InChIInChI=1S/C23H20Cl2N4O3/c24-17-3-6-20(21(25)11-17)23(14-29-10-9-26-15-29)31-13-19(32-23)12-30-18-4-1-16(2-5-18)22-7-8-27-28-22/h1-11,15,19H,12-14H2,(H,27,28)
InChIKeyKUXBQAYVFPMFRG-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.93
Rot. Bonds7

About 1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole

1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 12833827) has the molecular formula C23H20Cl2N4O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID12833827
Molecular FormulaC23H20Cl2N4O3
Molecular Weight471.34 g/mol
Exact Mass470.09
IUPAC Name1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
SMILESClc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(-c4ccn[nH]4)cc3)O2)c(Cl)c1
InChIInChI=1S/C23H20Cl2N4O3/c24-17-3-6-20(21(25)11-17)23(14-29-10-9-26-15-29)31-13-19(32-23)12-30-18-4-1-16(2-5-18)22-7-8-27-28-22/h1-11,15,19H,12-14H2,(H,27,28)
InChIKeyKUXBQAYVFPMFRG-UHFFFAOYSA-N
XLogP4.93
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole (CID 12833827) is 1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole is Clc1ccc(C2(Cn3ccnc3)OCC(COc3ccc(-c4ccn[nH]4)cc3)O2)c(Cl)c1.
What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is KUXBQAYVFPMFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3/c24-17-3-6-20(21(25)11-17)23(14-29-10-9-26-15-29)31-13-19(32-23)12-30-18-4-1-16(2-5-18)22-7-8-27-28-22/h1-11,15,19H,12-14H2,(H,27,28).
What are the key properties of 1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 471.34 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dichlorophenyl)-4-[[4-(1H-pyrazol-5-yl)phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 12833827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).