[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate

C29H26ClN3O3 — CID 42838036

IUPAC[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c(C2CC2)nn1-c1cc(C)ccc1C
InChIInChI=1S/C29H26ClN3O3/c1-17-7-8-18(2)25(15-17)33-29(36-19(3)34)26(27(32-33)21-9-10-21)20-11-13-24(14-12-20)31-28(35)22-5-4-6-23(30)16-22/h4-8,11-16,21H,9-10H2,1-3H3,(H,31,35)
InChIKeyXSIPKBQIJZNZKR-UHFFFAOYSA-N
MW500.00 g/mol
LogP6.86
Rot. Bonds6

About [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate

[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate (PubChem CID 42838036) has the molecular formula C29H26ClN3O3 and a molecular weight of 500.00 g/mol. Its IUPAC name is [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
PubChem CID42838036
Molecular FormulaC29H26ClN3O3
Molecular Weight500.00 g/mol
Exact Mass499.17
IUPAC Name[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c(C2CC2)nn1-c1cc(C)ccc1C
InChIInChI=1S/C29H26ClN3O3/c1-17-7-8-18(2)25(15-17)33-29(36-19(3)34)26(27(32-33)21-9-10-21)20-11-13-24(14-12-20)31-28(35)22-5-4-6-23(30)16-22/h4-8,11-16,21H,9-10H2,1-3H3,(H,31,35)
InChIKeyXSIPKBQIJZNZKR-UHFFFAOYSA-N
XLogP6.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-[(2-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013337
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013302
[3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013339
[3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46150614
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-[3-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013511
[3-cyclopropyl-4-[4-[(2-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013284
[3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-[4-[(4-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838169
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-1-phenyl-3-propylpyrazol-5-yl] acetate
CID 46013264
3-chloro-N-(4-methylphenyl)benzamide
CID 722375
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013479
[3-cyclopropyl-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42838023
[3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013683

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate (CID 42838036) is [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c(C2CC2)nn1-c1cc(C)ccc1C.
What is the InChIKey of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate?
The InChIKey is XSIPKBQIJZNZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O3/c1-17-7-8-18(2)25(15-17)33-29(36-19(3)34)26(27(32-33)21-9-10-21)20-11-13-24(14-12-20)31-28(35)22-5-4-6-23(30)16-22/h4-8,11-16,21H,9-10H2,1-3H3,(H,31,35).
What are the key properties of [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate?
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate has a molecular weight of 500.00 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-cyclopropyl-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 42838036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).