N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide

C24H25Cl2N3O3 — CID 3992944

IUPACN-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)c1c(CC)[nH]n(-c2cccc(Cl)c2)c1=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25Cl2N3O3/c1-3-5-13-28(23(31)16-9-11-17(25)12-10-16)15-21(30)22-20(4-2)27-29(24(22)32)19-8-6-7-18(26)14-19/h6-12,14,27H,3-5,13,15H2,1-2H3
InChIKeyXBGCZHODKIHNSI-UHFFFAOYSA-N
MW474.39 g/mol
LogP5.16
Rot. Bonds9

About N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide

N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide (PubChem CID 3992944) has the molecular formula C24H25Cl2N3O3 and a molecular weight of 474.39 g/mol. Its IUPAC name is N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
PubChem CID3992944
Molecular FormulaC24H25Cl2N3O3
Molecular Weight474.39 g/mol
Exact Mass473.13
IUPAC NameN-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)c1c(CC)[nH]n(-c2cccc(Cl)c2)c1=O)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25Cl2N3O3/c1-3-5-13-28(23(31)16-9-11-17(25)12-10-16)15-21(30)22-20(4-2)27-29(24(22)32)19-8-6-7-18(26)14-19/h6-12,14,27H,3-5,13,15H2,1-2H3
InChIKeyXBGCZHODKIHNSI-UHFFFAOYSA-N
XLogP5.16
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.39
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[2-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-2-oxoethyl]-3,5,5-trimethyl-N-propylhexanamide
CID 3626035
3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide
CID 5025227
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CID 3946471
N,4-dibutyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 5022659
4-chloro-N-ethyl-N-octylbenzamide
CID 91716392
N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 3963067
N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-pentyl-N-propylbenzamide
CID 3931178
N-butyl-N-[2-[3-(3-chlorophenyl)-4-oxoimidazolidin-1-yl]-2-oxoethyl]pyridine-3-carboxamide
CID 3654282
5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
CID 117123980
N-[2-[5-ethyl-2-(2-ethylphenyl)-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]-2-phenyl-N-propylbutanamide
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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide (CID 3992944) is N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide is CCCCN(CC(=O)c1c(CC)[nH]n(-c2cccc(Cl)c2)c1=O)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide?
The InChIKey is XBGCZHODKIHNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3/c1-3-5-13-28(23(31)16-9-11-17(25)12-10-16)15-21(30)22-20(4-2)27-29(24(22)32)19-8-6-7-18(26)14-19/h6-12,14,27H,3-5,13,15H2,1-2H3.
What are the key properties of N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide?
N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide has a molecular weight of 474.39 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3992944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).