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

C33H29N3O3 — CID 42838346

IUPAC[3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(-c2cccc(C)c2)nn1-c1ccc(C)cc1
InChIInChI=1S/C33H29N3O3/c1-22-12-18-29(19-13-22)36-33(39-24(3)37)31(32(35-36)27-11-7-8-23(2)20-27)26-14-16-28(17-15-26)34-30(38)21-25-9-5-4-6-10-25/h4-20H,21H2,1-3H3,(H,34,38)
InChIKeyPQMZLLUJZQLFOH-UHFFFAOYSA-N
MW515.61 g/mol
LogP6.93
Rot. Bonds7

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

[3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate (PubChem CID 42838346) has the molecular formula C33H29N3O3 and a molecular weight of 515.61 g/mol. Its IUPAC name is [3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
PubChem CID42838346
Molecular FormulaC33H29N3O3
Molecular Weight515.61 g/mol
Exact Mass515.22
IUPAC Name[3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(-c2cccc(C)c2)nn1-c1ccc(C)cc1
InChIInChI=1S/C33H29N3O3/c1-22-12-18-29(19-13-22)36-33(39-24(3)37)31(32(35-36)27-11-7-8-23(2)20-27)26-14-16-28(17-15-26)34-30(38)21-25-9-5-4-6-10-25/h4-20H,21H2,1-3H3,(H,34,38)
InChIKeyPQMZLLUJZQLFOH-UHFFFAOYSA-N
XLogP6.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838275
[1-phenyl-4-[4-[(2-phenylacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013781
[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013535
[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
[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013863
[3-(2-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013555
[3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838107
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013511
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate
CID 46013709
[3-(3,4-dimethoxyphenyl)-4-[4-[(3-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 42838194

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate (CID 42838346) is [3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(-c2cccc(C)c2)nn1-c1ccc(C)cc1.
What is the InChIKey of [3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The InChIKey is PQMZLLUJZQLFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O3/c1-22-12-18-29(19-13-22)36-33(39-24(3)37)31(32(35-36)27-11-7-8-23(2)20-27)26-14-16-28(17-15-26)34-30(38)21-25-9-5-4-6-10-25/h4-20H,21H2,1-3H3,(H,34,38).
What are the key properties of [3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
[3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate has a molecular weight of 515.61 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 42838346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).