N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide

C24H28N4O2 — CID 135601256

IUPACN,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide
SMILESCCc1ccccc1/N=C/c1c(C)[nH]n(-c2ccc(C(=O)N(CC)CC)cc2)c1=O
InChIInChI=1S/C24H28N4O2/c1-5-18-10-8-9-11-22(18)25-16-21-17(4)26-28(24(21)30)20-14-12-19(13-15-20)23(29)27(6-2)7-3/h8-16,26H,5-7H2,1-4H3/b25-16+
InChIKeyPSZCLMWKVXARJZ-PCLIKHOPSA-N
MW404.51 g/mol
LogP4.27
Rot. Bonds7

About N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide

N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide (PubChem CID 135601256) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide
PubChem CID135601256
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC NameN,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide
SMILESCCc1ccccc1/N=C/c1c(C)[nH]n(-c2ccc(C(=O)N(CC)CC)cc2)c1=O
InChIInChI=1S/C24H28N4O2/c1-5-18-10-8-9-11-22(18)25-16-21-17(4)26-28(24(21)30)20-14-12-19(13-15-20)23(29)27(6-2)7-3/h8-16,26H,5-7H2,1-4H3/b25-16+
InChIKeyPSZCLMWKVXARJZ-PCLIKHOPSA-N
XLogP4.27
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline
CID 135601287
2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid
CID 135849531
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
5-methyl-2-(4-methylphenyl)-4-[(2-methylsulfanylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 3463465
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid
CID 136596057
2-[3-hydroxy-2-[[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]acetaldehyde
CID 170524856
3-[[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135589281
4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide
CID 135997654
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide?
The IUPAC name of N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide (CID 135601256) is N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide?
The canonical SMILES for N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide is CCc1ccccc1/N=C/c1c(C)[nH]n(-c2ccc(C(=O)N(CC)CC)cc2)c1=O.
What is the InChIKey of N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide?
The InChIKey is PSZCLMWKVXARJZ-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-5-18-10-8-9-11-22(18)25-16-21-17(4)26-28(24(21)30)20-14-12-19(13-15-20)23(29)27(6-2)7-3/h8-16,26H,5-7H2,1-4H3/b25-16+.
What are the key properties of N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide?
N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide has a molecular weight of 404.51 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide is sourced from PubChem (CID 135601256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).