[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate

C33H29N3O4 — CID 42837966

IUPAC[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3cccc(C)c3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C33H29N3O4/c1-21-8-7-10-27(20-21)36-33(40-23(3)37)30(31(35-36)25-14-18-28(39-4)19-15-25)24-12-16-26(17-13-24)34-32(38)29-11-6-5-9-22(29)2/h5-20H,1-4H3,(H,34,38)
InChIKeyDYBJUBLEPJZSNT-UHFFFAOYSA-N
MW531.61 g/mol
LogP7.01
Rot. Bonds7

About [3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate

[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 42837966) has the molecular formula C33H29N3O4 and a molecular weight of 531.61 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
PubChem CID42837966
Molecular FormulaC33H29N3O4
Molecular Weight531.61 g/mol
Exact Mass531.22
IUPAC Name[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3cccc(C)c3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C33H29N3O4/c1-21-8-7-10-27(20-21)36-33(40-23(3)37)30(31(35-36)25-14-18-28(39-4)19-15-25)24-12-16-26(17-13-24)34-32(38)29-11-6-5-9-22(29)2/h5-20H,1-4H3,(H,34,38)
InChIKeyDYBJUBLEPJZSNT-UHFFFAOYSA-N
XLogP7.01
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.61
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013587
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881
[3-(3-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013459
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013474
[1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013421
[4-[4-[(2-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013337
[4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838229
[3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
CID 42837970
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013456
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 46013229
[3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-4-[4-(propylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 42838406
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate
CID 46013709

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate (CID 42837966) is [3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate is COc1ccc(-c2nn(-c3cccc(C)c3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccccc3C)cc2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate?
The InChIKey is DYBJUBLEPJZSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4/c1-21-8-7-10-27(20-21)36-33(40-23(3)37)30(31(35-36)25-14-18-28(39-4)19-15-25)24-12-16-26(17-13-24)34-32(38)29-11-6-5-9-22(29)2/h5-20H,1-4H3,(H,34,38).
What are the key properties of [3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate?
[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 531.61 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 42837966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).