1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone

C26H21ClF2N2O2 — CID 58083539

IUPAC1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OCCc2ccccc2)n1
InChIInChI=1S/C26H21ClF2N2O2/c27-20-9-10-26(33-14-12-18-5-2-1-3-6-18)19(15-20)17-31-13-11-24(30-31)25(32)16-21-22(28)7-4-8-23(21)29/h1-11,13,15H,12,14,16-17H2
InChIKeyOZIADVNSVYAQRH-UHFFFAOYSA-N
MW466.92 g/mol
LogP5.91
Rot. Bonds9

About 1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone

1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone (PubChem CID 58083539) has the molecular formula C26H21ClF2N2O2 and a molecular weight of 466.92 g/mol. Its IUPAC name is 1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone
PubChem CID58083539
Molecular FormulaC26H21ClF2N2O2
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone
SMILESO=C(Cc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OCCc2ccccc2)n1
InChIInChI=1S/C26H21ClF2N2O2/c27-20-9-10-26(33-14-12-18-5-2-1-3-6-18)19(15-20)17-31-13-11-24(30-31)25(32)16-21-22(28)7-4-8-23(21)29/h1-11,13,15H,12,14,16-17H2
InChIKeyOZIADVNSVYAQRH-UHFFFAOYSA-N
XLogP5.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone with MolForge

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Related Compounds

2-(2,6-difluorophenyl)-1-[1-[[2-[(3-ethoxyphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone
CID 58083508
2-(2,6-difluorophenyl)-1-[1-[[2-[(4-ethoxyphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone
CID 58083563
1-[(5-chloro-2-propan-2-yloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
CID 66725523
2-[5-chloro-2-(3-phenylpropoxy)phenyl]acetic acid
CID 10638258
1-[(5-chloro-2-cyclobutyloxyphenyl)methyl]-N-(2,6-difluorophenyl)pyrazole-3-carboxamide
CID 66725563
4-[[5-chloro-2-(2-phenylethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 20988918
5-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]furan-2-carboxylic acid
CID 15604735
[5-chloro-2-(3-phenylpropoxy)phenyl]methanol
CID 43324882
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
1-[2-[5-chloro-2-(2-phenylethoxy)phenyl]ethyl]pyrrolidine
CID 10496628
1-[(2,4-dichlorophenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19270311
1-[(2-butoxyphenyl)methyl]pyrazole-3-carbonyl chloride
CID 86661912

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone?
The IUPAC name of 1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone (CID 58083539) is 1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone.
What is the SMILES notation for 1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone?
The canonical SMILES for 1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone is O=C(Cc1c(F)cccc1F)c1ccn(Cc2cc(Cl)ccc2OCCc2ccccc2)n1.
What is the InChIKey of 1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone?
The InChIKey is OZIADVNSVYAQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N2O2/c27-20-9-10-26(33-14-12-18-5-2-1-3-6-18)19(15-20)17-31-13-11-24(30-31)25(32)16-21-22(28)7-4-8-23(21)29/h1-11,13,15H,12,14,16-17H2.
What are the key properties of 1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone?
1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone has a molecular weight of 466.92 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-chloro-2-(2-phenylethoxy)phenyl]methyl]pyrazol-3-yl]-2-(2,6-difluorophenyl)ethanone is sourced from PubChem (CID 58083539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).