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

C30H31N3O4 — CID 42837970

IUPAC[3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3ccccc3C)c(OC(C)=O)c2-c2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C30H31N3O4/c1-19(2)18-27(35)31-24-14-10-22(11-15-24)28-29(23-12-16-25(36-5)17-13-23)32-33(30(28)37-21(4)34)26-9-7-6-8-20(26)3/h6-17,19H,18H2,1-5H3,(H,31,35)
InChIKeyISUUTYQOWQUVIL-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.43
Rot. Bonds8

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

[3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 42837970) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is [3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
PubChem CID42837970
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name[3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3ccccc3C)c(OC(C)=O)c2-c2ccc(NC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C30H31N3O4/c1-19(2)18-27(35)31-24-14-10-22(11-15-24)28-29(23-12-16-25(36-5)17-13-23)32-33(30(28)37-21(4)34)26-9-7-6-8-20(26)3/h6-17,19H,18H2,1-5H3,(H,31,35)
InChIKeyISUUTYQOWQUVIL-UHFFFAOYSA-N
XLogP6.43
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 42837955
[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42837966
[3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
CID 42838175
[3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-4-[4-(propylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 46150840
[3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46150614
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 46013229
[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 42838143
[3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013930
[3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-[4-[(4-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838169
[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013863
[1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate
CID 46150647
[3-(2-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013555

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate (CID 42837970) is [3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate is COc1ccc(-c2nn(-c3ccccc3C)c(OC(C)=O)c2-c2ccc(NC(=O)CC(C)C)cc2)cc1.
What is the InChIKey of [3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate?
The InChIKey is ISUUTYQOWQUVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-19(2)18-27(35)31-24-14-10-22(11-15-24)28-29(23-12-16-25(36-5)17-13-23)32-33(30(28)37-21(4)34)26-9-7-6-8-20(26)3/h6-17,19H,18H2,1-5H3,(H,31,35).
What are the key properties of [3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate?
[3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 497.60 g/mol, XLogP of 6.43, 8 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-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 42837970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).