[3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate

C31H32FN3O5 — CID 46150711

IUPAC[3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3cccc(F)c3)c(OC(C)=O)c2-c2ccc(NC(=O)CC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C31H32FN3O5/c1-19(36)40-30-28(20-10-13-23(14-11-20)33-27(37)18-31(2,3)4)29(21-12-15-25(38-5)26(16-21)39-6)34-35(30)24-9-7-8-22(32)17-24/h7-17H,18H2,1-6H3,(H,33,37)
InChIKeyQITGRYLRYLQGKF-UHFFFAOYSA-N
MW545.61 g/mol
LogP6.66
Rot. Bonds8

About [3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate

[3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate (PubChem CID 46150711) has the molecular formula C31H32FN3O5 and a molecular weight of 545.61 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
PubChem CID46150711
Molecular FormulaC31H32FN3O5
Molecular Weight545.61 g/mol
Exact Mass545.23
IUPAC Name[3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3cccc(F)c3)c(OC(C)=O)c2-c2ccc(NC(=O)CC(C)(C)C)cc2)cc1OC
InChIInChI=1S/C31H32FN3O5/c1-19(36)40-30-28(20-10-13-23(14-11-20)33-27(37)18-31(2,3)4)29(21-12-15-25(38-5)26(16-21)39-6)34-35(30)24-9-7-8-22(32)17-24/h7-17H,18H2,1-6H3,(H,33,37)
InChIKeyQITGRYLRYLQGKF-UHFFFAOYSA-N
XLogP6.66
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3,4-dimethoxyphenyl)-4-[4-[(3-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 42838194
[3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013971
[3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-4-[4-(propylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 42838406
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881
[4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838229
[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate
CID 42838003
[3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 46150698
[3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
CID 42838252
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013456
[3-(3-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013459
[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013535
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 46013229

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate (CID 46150711) is [3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate is COc1ccc(-c2nn(-c3cccc(F)c3)c(OC(C)=O)c2-c2ccc(NC(=O)CC(C)(C)C)cc2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate?
The InChIKey is QITGRYLRYLQGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O5/c1-19(36)40-30-28(20-10-13-23(14-11-20)33-27(37)18-31(2,3)4)29(21-12-15-25(38-5)26(16-21)39-6)34-35(30)24-9-7-8-22(32)17-24/h7-17H,18H2,1-6H3,(H,33,37).
What are the key properties of [3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate?
[3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate has a molecular weight of 545.61 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46150711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).