[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate

C28H27N3O4 — CID 42838137

IUPAC[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
SMILESCOc1ccccc1-c1nn(-c2ccccc2)c(OC(C)=O)c1-c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C28H27N3O4/c1-18(2)27(33)29-21-16-14-20(15-17-21)25-26(23-12-8-9-13-24(23)34-4)30-31(28(25)35-19(3)32)22-10-6-5-7-11-22/h5-18H,1-4H3,(H,29,33)
InChIKeyHNESIRUDXBWYJI-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.73
Rot. Bonds7

About [3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate

[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate (PubChem CID 42838137) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
PubChem CID42838137
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
SMILESCOc1ccccc1-c1nn(-c2ccccc2)c(OC(C)=O)c1-c1ccc(NC(=O)C(C)C)cc1
InChIInChI=1S/C28H27N3O4/c1-18(2)27(33)29-21-16-14-20(15-17-21)25-26(23-12-8-9-13-24(23)34-4)30-31(28(25)35-19(3)32)22-10-6-5-7-11-22/h5-18H,1-4H3,(H,29,33)
InChIKeyHNESIRUDXBWYJI-UHFFFAOYSA-N
XLogP5.73
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013555
[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013728
[4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
CID 42837976
[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-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 46150698
[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013587
[1-phenyl-4-[4-[(2-phenylacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013781
[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 42838143
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 46013229
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013479
[4-[4-[(2-methoxyacetyl)amino]phenyl]-3-(2-methylpropyl)-1-phenylpyrazol-5-yl] acetate
CID 46013370
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013474

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate?
The IUPAC name of [3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate (CID 42838137) is [3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate.
What is the SMILES notation for [3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate?
The canonical SMILES for [3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate is COc1ccccc1-c1nn(-c2ccccc2)c(OC(C)=O)c1-c1ccc(NC(=O)C(C)C)cc1.
What is the InChIKey of [3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate?
The InChIKey is HNESIRUDXBWYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-18(2)27(33)29-21-16-14-20(15-17-21)25-26(23-12-8-9-13-24(23)34-4)30-31(28(25)35-19(3)32)22-10-6-5-7-11-22/h5-18H,1-4H3,(H,29,33).
What are the key properties of [3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate?
[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate has a molecular weight of 469.54 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate is sourced from PubChem (CID 42838137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).