[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate

C32H35N3O4 — CID 42837955

IUPAC[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3cc(C)ccc3C)c(OC(C)=O)c2-c2ccc(NC(=O)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H35N3O4/c1-20-8-9-21(2)27(18-20)35-31(39-22(3)36)29(30(34-35)24-12-16-26(38-7)17-13-24)23-10-14-25(15-11-23)33-28(37)19-32(4,5)6/h8-18H,19H2,1-7H3,(H,33,37)
InChIKeyAYPAPPMZKMAIHB-UHFFFAOYSA-N
MW525.65 g/mol
LogP7.13
Rot. Bonds7

About [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate

[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate (PubChem CID 42837955) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
PubChem CID42837955
Molecular FormulaC32H35N3O4
Molecular Weight525.65 g/mol
Exact Mass525.26
IUPAC Name[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3cc(C)ccc3C)c(OC(C)=O)c2-c2ccc(NC(=O)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H35N3O4/c1-20-8-9-21(2)27(18-20)35-31(39-22(3)36)29(30(34-35)24-12-16-26(38-7)17-13-24)23-10-14-25(15-11-23)33-28(37)19-32(4,5)6/h8-18H,19H2,1-7H3,(H,33,37)
InChIKeyAYPAPPMZKMAIHB-UHFFFAOYSA-N
XLogP7.13
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
CID 42838252
[3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-[4-[(4-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838169
[3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
CID 42837970
[3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013930
[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42837966
[3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
CID 46150711
[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate
CID 42838003
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 46013229
[3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-4-[4-(propylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 46150840
[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013535
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881
[3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
CID 42838175

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate (CID 42837955) is [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate is COc1ccc(-c2nn(-c3cc(C)ccc3C)c(OC(C)=O)c2-c2ccc(NC(=O)CC(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate?
The InChIKey is AYPAPPMZKMAIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-20-8-9-21(2)27(18-20)35-31(39-22(3)36)29(30(34-35)24-12-16-26(38-7)17-13-24)23-10-14-25(15-11-23)33-28(37)19-32(4,5)6/h8-18H,19H2,1-7H3,(H,33,37).
What are the key properties of [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate?
[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate has a molecular weight of 525.65 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 42837955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).