3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol)

C172H156F2N22O16 — CID 160932758

IUPAC3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol)
SMILESCc1cccc(-c2cc(-c3ccc(CO)c(CO)c3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(CO)c(CO)c3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(N)cc3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(N)cc3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(O)c(O)c3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(O)c(O)c3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc4c(c3)OCO4)n(CCF)n2)c1.Cc1cccc(-c2cc(-c3ccc4c(c3)OCO4)nn2CCF)c1
InChIInChI=1S/2C19H17FN2O2.2C18H18N2O2.2C17H14N2O2.2C16H15N3.2C16H14N2O2/c1-13-3-2-4-15(9-13)17-11-16(21-22(17)8-7-20)14-5-6-18-19(10-14)24-12-23-18;1-13-3-2-4-14(9-13)16-11-17(22(21-16)8-7-20)15-5-6-18-19(10-15)24-12-23-18;2*1-12-3-2-4-13(7-12)17-9-18(20-19-17)14-5-6-15(10-21)16(8-14)11-22;2*1-11-3-2-4-12(7-11)14-9-15(19-18-14)13-5-6-16-17(8-13)21-10-20-16;2*1-11-3-2-4-13(9-11)16-10-15(18-19-16)12-5-7-14(17)8-6-12;2*1-10-3-2-4-11(7-10)13-9-14(18-17-13)12-5-6-15(19)16(20)8-12/h2*2-6,9-11H,7-8,12H2,1H3;2*2-9,21-22H,10-11H2,1H3,(H,19,20);2*2-9H,10H2,1H3,(H,18,19);2*2-10H,17H2,1H3,(H,18,19);2*2-9,19-20H,1H3,(H,17,18)
InChIKeySTLZKOJZTZCXRS-UHFFFAOYSA-N
MW2825.27 g/mol
LogP36.28
Rot. Bonds28

About 3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol)

3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol) (PubChem CID 160932758) has the molecular formula C172H156F2N22O16 and a molecular weight of 2825.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol).

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol)
PubChem CID160932758
Molecular FormulaC172H156F2N22O16
Molecular Weight2825.27 g/mol
Exact Mass2823.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol)
SMILESCc1cccc(-c2cc(-c3ccc(CO)c(CO)c3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(CO)c(CO)c3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(N)cc3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(N)cc3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(O)c(O)c3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(O)c(O)c3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc4c(c3)OCO4)n(CCF)n2)c1.Cc1cccc(-c2cc(-c3ccc4c(c3)OCO4)nn2CCF)c1
InChIInChI=1S/2C19H17FN2O2.2C18H18N2O2.2C17H14N2O2.2C16H15N3.2C16H14N2O2/c1-13-3-2-4-15(9-13)17-11-16(21-22(17)8-7-20)14-5-6-18-19(10-14)24-12-23-18;1-13-3-2-4-14(9-13)16-11-17(22(21-16)8-7-20)15-5-6-18-19(10-15)24-12-23-18;2*1-12-3-2-4-13(7-12)17-9-18(20-19-17)14-5-6-15(10-21)16(8-14)11-22;2*1-11-3-2-4-12(7-11)14-9-15(19-18-14)13-5-6-16-17(8-13)21-10-20-16;2*1-11-3-2-4-13(9-11)16-10-15(18-19-16)12-5-7-14(17)8-6-12;2*1-10-3-2-4-11(7-10)13-9-14(18-17-13)12-5-6-15(19)16(20)8-12/h2*2-6,9-11H,7-8,12H2,1H3;2*2-9,21-22H,10-11H2,1H3,(H,19,20);2*2-9H,10H2,1H3,(H,18,19);2*2-10H,17H2,1H3,(H,18,19);2*2-9,19-20H,1H3,(H,17,18)
InChIKeySTLZKOJZTZCXRS-UHFFFAOYSA-N
XLogP36.28
TPSA552.80 Ų
H-Bond Donors18
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002825.27
LogP ≤ 536.28
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol)?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol) (CID 160932758) is 3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol).
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol)?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol) is Cc1cccc(-c2cc(-c3ccc(CO)c(CO)c3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(CO)c(CO)c3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(N)cc3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(N)cc3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(O)c(O)c3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc(O)c(O)c3)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1.Cc1cccc(-c2cc(-c3ccc4c(c3)OCO4)n(CCF)n2)c1.Cc1cccc(-c2cc(-c3ccc4c(c3)OCO4)nn2CCF)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol)?
The InChIKey is STLZKOJZTZCXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17FN2O2.2C18H18N2O2.2C17H14N2O2.2C16H15N3.2C16H14N2O2/c1-13-3-2-4-15(9-13)17-11-16(21-22(17)8-7-20)14-5-6-18-19(10-14)24-12-23-18;1-13-3-2-4-14(9-13)16-11-17(22(21-16)8-7-20)15-5-6-18-19(10-15)24-12-23-18;2*1-12-3-2-4-13(7-12)17-9-18(20-19-17)14-5-6-15(10-21)16(8-14)11-22;2*1-11-3-2-4-12(7-11)14-9-15(19-18-14)13-5-6-16-17(8-13)21-10-20-16;2*1-11-3-2-4-13(9-11)16-10-15(18-19-16)12-5-7-14(17)8-6-12;2*1-10-3-2-4-11(7-10)13-9-14(18-17-13)12-5-6-15(19)16(20)8-12/h2*2-6,9-11H,7-8,12H2,1H3;2*2-9,21-22H,10-11H2,1H3,(H,19,20);2*2-9H,10H2,1H3,(H,18,19);2*2-10H,17H2,1H3,(H,18,19);2*2-9,19-20H,1H3,(H,17,18).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol)?
3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol) has a molecular weight of 2825.27 g/mol, XLogP of 36.28, 28 rotatable bonds, 18 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-5-(3-methylphenyl)pyrazole;5-(1,3-benzodioxol-5-yl)-1-(2-fluoroethyl)-3-(3-methylphenyl)pyrazole;bis(5-(1,3-benzodioxol-5-yl)-3-(3-methylphenyl)-1H-pyrazole);bis([2-(hydroxymethyl)-4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]methanol);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]aniline);bis(4-[3-(3-methylphenyl)-1H-pyrazol-5-yl]benzene-1,2-diol) is sourced from PubChem (CID 160932758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).