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

C33H37N3O3 — CID 3963067

IUPACN-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)c1c(-c2ccccc2)[nH]n(-c2ccccc2C)c1=O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H37N3O3/c1-6-7-21-35(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)2/h8-20,34H,6-7,21-22H2,1-5H3
InChIKeyBORHJRHMVMWPBU-UHFFFAOYSA-N
MW523.68 g/mol
LogP6.56
Rot. Bonds9

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

N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide (PubChem CID 3963067) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
PubChem CID3963067
Molecular FormulaC33H37N3O3
Molecular Weight523.68 g/mol
Exact Mass523.28
IUPAC NameN-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
SMILESCCCCN(CC(=O)c1c(-c2ccccc2)[nH]n(-c2ccccc2C)c1=O)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H37N3O3/c1-6-7-21-35(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)2/h8-20,34H,6-7,21-22H2,1-5H3
InChIKeyBORHJRHMVMWPBU-UHFFFAOYSA-N
XLogP6.56
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 ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,4-dibutyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 5022659
4-tert-butyl-N-[2-[2-(2-ethylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide
CID 3984894
N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzenesulfonamide
CID 3957049
3,4-dichloro-N-[2-[2-(4-chlorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]-N-propylbenzamide
CID 5025227
N,4-dibutyl-N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 3946471
2-[(4-tert-butylbenzoyl)-propylamino]acetic acid
CID 61011522
N-butyl-4-tert-butyl-N-[2-[[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]amino]-2-oxoethyl]benzamide
CID 4669797
N-butyl-4-chloro-N-[2-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-2-oxoethyl]benzamide
CID 3992944
4-butyl-N-(4-butylbenzoyl)-N-[1-(2-methylphenyl)-3-phenylpyrazol-5-yl]benzamide
CID 67173269
N-butyl-N-[2-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-4-phenylbenzamide
CID 3660360
N-butyl-4-tert-butyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 4007971
N-[2-[2-(4-methylphenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-2-oxoethyl]-4-pentyl-N-propylbenzamide
CID 3931178

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide?
The IUPAC name of N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide (CID 3963067) is N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide?
The canonical SMILES for N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide is CCCCN(CC(=O)c1c(-c2ccccc2)[nH]n(-c2ccccc2C)c1=O)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide?
The InChIKey is BORHJRHMVMWPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-6-7-21-35(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)2/h8-20,34H,6-7,21-22H2,1-5H3.
What are the key properties of N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide?
N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide has a molecular weight of 523.68 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-tert-butyl-N-[2-[2-(2-methylphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 3963067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).