3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide

C27H22Cl3N3O3 — CID 5025227

IUPAC3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)c1c(-c2ccccc2)[nH]n(-c2ccc(Cl)cc2)c1=O)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H22Cl3N3O3/c1-2-14-32(26(35)18-8-13-21(29)22(30)15-18)16-23(34)24-25(17-6-4-3-5-7-17)31-33(27(24)36)20-11-9-19(28)10-12-20/h3-13,15,31H,2,14,16H2,1H3
InChIKeyCUUKLWHDUNXSII-UHFFFAOYSA-N
MW542.85 g/mol
LogP6.53
Rot. Bonds8

About 3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide

3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide (PubChem CID 5025227) has the molecular formula C27H22Cl3N3O3 and a molecular weight of 542.85 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide
PubChem CID5025227
Molecular FormulaC27H22Cl3N3O3
Molecular Weight542.85 g/mol
Exact Mass541.07
IUPAC Name3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)c1c(-c2ccccc2)[nH]n(-c2ccc(Cl)cc2)c1=O)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H22Cl3N3O3/c1-2-14-32(26(35)18-8-13-21(29)22(30)15-18)16-23(34)24-25(17-6-4-3-5-7-17)31-33(27(24)36)20-11-9-19(28)10-12-20/h3-13,15,31H,2,14,16H2,1H3
InChIKeyCUUKLWHDUNXSII-UHFFFAOYSA-N
XLogP6.53
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.85
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide
CID 3984894
N,4-dibutyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 5022659
N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 3992944
N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 3963067
N-butyl-N-[2-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-nitrobenzamide
CID 4039210
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631
2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 5091780
N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-pentyl-N-propylbenzamide
CID 3931178
2-[(3,4-dichlorobenzoyl)-ethylamino]acetic acid
CID 54901166
4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 70409795
4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 140914000

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide?
The IUPAC name of 3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide (CID 5025227) is 3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide.
What is the SMILES notation for 3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide?
The canonical SMILES for 3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)c1c(-c2ccccc2)[nH]n(-c2ccc(Cl)cc2)c1=O)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide?
The InChIKey is CUUKLWHDUNXSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl3N3O3/c1-2-14-32(26(35)18-8-13-21(29)22(30)15-18)16-23(34)24-25(17-6-4-3-5-7-17)31-33(27(24)36)20-11-9-19(28)10-12-20/h3-13,15,31H,2,14,16H2,1H3.
What are the key properties of 3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide?
3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 542.85 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 5025227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).