[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate

C31H24ClN3O4 — CID 46013479

IUPAC[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
SMILESCOc1cccc(-c2nn(-c3ccccc3)c(OC(C)=O)c2-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C31H24ClN3O4/c1-20(36)39-31-28(21-14-16-25(17-15-21)33-30(37)23-9-6-10-24(32)18-23)29(22-8-7-13-27(19-22)38-2)34-35(31)26-11-4-3-5-12-26/h3-19H,1-2H3,(H,33,37)
InChIKeyCDUAOLVHFJZEIF-UHFFFAOYSA-N
MW538.00 g/mol
LogP7.05
Rot. Bonds7

About [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate

[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate (PubChem CID 46013479) has the molecular formula C31H24ClN3O4 and a molecular weight of 538.00 g/mol. Its IUPAC name is [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
PubChem CID46013479
Molecular FormulaC31H24ClN3O4
Molecular Weight538.00 g/mol
Exact Mass537.15
IUPAC Name[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
SMILESCOc1cccc(-c2nn(-c3ccccc3)c(OC(C)=O)c2-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1
InChIInChI=1S/C31H24ClN3O4/c1-20(36)39-31-28(21-14-16-25(17-15-21)33-30(37)23-9-6-10-24(32)18-23)29(22-8-7-13-27(19-22)38-2)34-35(31)26-11-4-3-5-12-26/h3-19H,1-2H3,(H,33,37)
InChIKeyCDUAOLVHFJZEIF-UHFFFAOYSA-N
XLogP7.05
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.00
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013474
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013511
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
CID 46013264
[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
[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
[4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838229
[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42837966
[1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate
CID 46150647
[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 42838137
[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013727

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate?
The IUPAC name of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate (CID 46013479) is [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate is COc1cccc(-c2nn(-c3ccccc3)c(OC(C)=O)c2-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1.
What is the InChIKey of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate?
The InChIKey is CDUAOLVHFJZEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O4/c1-20(36)39-31-28(21-14-16-25(17-15-21)33-30(37)23-9-6-10-24(32)18-23)29(22-8-7-13-27(19-22)38-2)34-35(31)26-11-4-3-5-12-26/h3-19H,1-2H3,(H,33,37).
What are the key properties of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate?
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate has a molecular weight of 538.00 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate is sourced from PubChem (CID 46013479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).