[4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate

C27H24ClN3O3 — CID 46013773

IUPAC[4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(C(C)C)nn1-c1ccccc1
InChIInChI=1S/C27H24ClN3O3/c1-17(2)25-24(27(34-18(3)32)31(30-25)21-9-5-4-6-10-21)19-13-15-20(16-14-19)29-26(33)22-11-7-8-12-23(22)28/h4-17H,1-3H3,(H,29,33)
InChIKeyJLGIIRPHLXVOEL-UHFFFAOYSA-N
MW473.96 g/mol
LogP6.49
Rot. Bonds6

About [4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate

[4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate (PubChem CID 46013773) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is [4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
PubChem CID46013773
Molecular FormulaC27H24ClN3O3
Molecular Weight473.96 g/mol
Exact Mass473.15
IUPAC Name[4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(C(C)C)nn1-c1ccccc1
InChIInChI=1S/C27H24ClN3O3/c1-17(2)25-24(27(34-18(3)32)31(30-25)21-9-5-4-6-10-21)19-13-15-20(16-14-19)29-26(33)22-11-7-8-12-23(22)28/h4-17H,1-3H3,(H,29,33)
InChIKeyJLGIIRPHLXVOEL-UHFFFAOYSA-N
XLogP6.49
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 ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013776
[1-phenyl-4-[4-[(2-phenylacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013781
[4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013796
[4-[4-[(2-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013337
[1-(3-fluorophenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013787
[1-(3-methylphenyl)-3-propan-2-yl-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013794
[4-[4-(cyclopentanecarbonylamino)phenyl]-1-(4-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013765
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013474
[4-[4-(2-methylpropanoylamino)phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
CID 42837976
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
CID 46013264
[4-(4-aminophenyl)-1-(3-methylphenyl)-3-propan-2-ylpyrazol-5-yl] acetate
CID 46006700
2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4073327

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate?
The IUPAC name of [4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate (CID 46013773) is [4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(C(C)C)nn1-c1ccccc1.
What is the InChIKey of [4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate?
The InChIKey is JLGIIRPHLXVOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-17(2)25-24(27(34-18(3)32)31(30-25)21-9-5-4-6-10-21)19-13-15-20(16-14-19)29-26(33)22-11-7-8-12-23(22)28/h4-17H,1-3H3,(H,29,33).
What are the key properties of [4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate?
[4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate has a molecular weight of 473.96 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate is sourced from PubChem (CID 46013773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).