4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide

C33H37N3O3 — CID 3984894

IUPAC4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)c1c(-c2ccccc2)[nH]n(-c2ccccc2CC)c1=O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H37N3O3/c1-6-21-35(31(38)25-17-19-26(20-18-25)33(3,4)5)22-28(37)29-30(24-14-9-8-10-15-24)34-36(32(29)39)27-16-12-11-13-23(27)7-2/h8-20,34H,6-7,21-22H2,1-5H3
InChIKeyXFVDVDPTNCIKEM-UHFFFAOYSA-N
MW523.68 g/mol
LogP6.43
Rot. Bonds9

About 4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide

4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide (PubChem CID 3984894) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide
PubChem CID3984894
Molecular FormulaC33H37N3O3
Molecular Weight523.68 g/mol
Exact Mass523.28
IUPAC Name4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide
SMILESCCCN(CC(=O)c1c(-c2ccccc2)[nH]n(-c2ccccc2CC)c1=O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H37N3O3/c1-6-21-35(31(38)25-17-19-26(20-18-25)33(3,4)5)22-28(37)29-30(24-14-9-8-10-15-24)34-36(32(29)39)27-16-12-11-13-23(27)7-2/h8-20,34H,6-7,21-22H2,1-5H3
InChIKeyXFVDVDPTNCIKEM-UHFFFAOYSA-N
XLogP6.43
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.68
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 3963067
N,4-dibutyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 5022659
3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide
CID 5025227
N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzenesulfonamide
CID 3957049
2-[(4-tert-butylbenzoyl)-propylamino]acetic acid
CID 61011522
N-[2-[5-ethyl-2-(2-ethylphenyl)-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 3975889
4-tert-butyl-N-[2-[[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propylbenzamide
CID 5091780
2-[benzoyl(propyl)amino]acetic acid
CID 61011930
N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 3992944
4-[ethyl(propyl)carbamoyl]benzoic acid
CID 43452972
N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-pentyl-N-propylbenzamide
CID 3931178
4-[(Z)-octadec-9-enoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 70409795

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide?
The IUPAC name of 4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide (CID 3984894) is 4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide?
The canonical SMILES for 4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide is CCCN(CC(=O)c1c(-c2ccccc2)[nH]n(-c2ccccc2CC)c1=O)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide?
The InChIKey is XFVDVDPTNCIKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-6-21-35(31(38)25-17-19-26(20-18-25)33(3,4)5)22-28(37)29-30(24-14-9-8-10-15-24)34-36(32(29)39)27-16-12-11-13-23(27)7-2/h8-20,34H,6-7,21-22H2,1-5H3.
What are the key properties of 4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide?
4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 523.68 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 3984894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).