[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate

C27H24ClN3O3 — CID 46013907

IUPAC[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate
SMILESCCc1nn(-c2ccc(C)cc2)c(OC(C)=O)c1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClN3O3/c1-4-24-25(27(34-18(3)32)31(30-24)23-15-5-17(2)6-16-23)19-9-13-22(14-10-19)29-26(33)20-7-11-21(28)12-8-20/h5-16H,4H2,1-3H3,(H,29,33)
InChIKeySCHDLYZWBYNDQC-UHFFFAOYSA-N
MW473.96 g/mol
LogP6.24
Rot. Bonds6

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

[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 46013907) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate
PubChem CID46013907
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate
SMILESCCc1nn(-c2ccc(C)cc2)c(OC(C)=O)c1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClN3O3/c1-4-24-25(27(34-18(3)32)31(30-24)23-15-5-17(2)6-16-23)19-9-13-22(14-10-19)29-26(33)20-7-11-21(28)12-8-20/h5-16H,4H2,1-3H3,(H,29,33)
InChIKeySCHDLYZWBYNDQC-UHFFFAOYSA-N
XLogP6.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013302
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
CID 46013264
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013776
[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013727
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013511
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate
CID 46013709
4-chloro-N-[4-[3-(2-ethoxyethoxy)-5-(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42665149
[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013535
N-(4-chlorophenyl)-4-[5-(4-methylphenyl)triazol-1-yl]benzamide
CID 16652238
4-chloro-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]benzamide
CID 34846987
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate
CID 46013409
4-[5-acetamido-4-(4-chlorophenyl)-3-methylpyrazol-1-yl]-N-phenylbenzamide
CID 46334913

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate (CID 46013907) is [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate is CCc1nn(-c2ccc(C)cc2)c(OC(C)=O)c1-c1ccc(NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate?
The InChIKey is SCHDLYZWBYNDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-4-24-25(27(34-18(3)32)31(30-24)23-15-5-17(2)6-16-23)19-9-13-22(14-10-19)29-26(33)20-7-11-21(28)12-8-20/h5-16H,4H2,1-3H3,(H,29,33).
What are the key properties of [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate?
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 473.96 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-ethyl-1-(4-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).