2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid

C21H22N4O5S — CID 135849531

IUPAC2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid
SMILESCCc1ccccc1/N=C/c1c(CC(=O)O)[nH]n(-c2ccc(NS(C)(=O)=O)cc2)c1=O
InChIInChI=1S/C21H22N4O5S/c1-3-14-6-4-5-7-18(14)22-13-17-19(12-20(26)27)23-25(21(17)28)16-10-8-15(9-11-16)24-31(2,29)30/h4-11,13,23-24H,3,12H2,1-2H3,(H,26,27)/b22-13+
InChIKeyPFTOLBLWGQNJNP-LPYMAVHISA-N
MW442.50 g/mol
LogP2.48
Rot. Bonds8

About 2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid

2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid (PubChem CID 135849531) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid
PubChem CID135849531
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid
SMILESCCc1ccccc1/N=C/c1c(CC(=O)O)[nH]n(-c2ccc(NS(C)(=O)=O)cc2)c1=O
InChIInChI=1S/C21H22N4O5S/c1-3-14-6-4-5-7-18(14)22-13-17-19(12-20(26)27)23-25(21(17)28)16-10-8-15(9-11-16)24-31(2,29)30/h4-11,13,23-24H,3,12H2,1-2H3,(H,26,27)/b22-13+
InChIKeyPFTOLBLWGQNJNP-LPYMAVHISA-N
XLogP2.48
TPSA133.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
CID 135601269
N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide
CID 135601256
ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate
CID 136785373
N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide;2-ethylaniline
CID 135601287
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
4-[3-[[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-2-hydroxyphenyl]butanoic acid
CID 136596057
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
2-[[2-[4-(hydroxymethyl)phenyl]-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524827
2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524828
4-[(2-chlorophenyl)iminomethyl]-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 687874
3-methoxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-N-phenylbenzenesulfonamide
CID 1104332
N-[(E)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 135536611

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid (CID 135849531) is 2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid is CCc1ccccc1/N=C/c1c(CC(=O)O)[nH]n(-c2ccc(NS(C)(=O)=O)cc2)c1=O.
What is the InChIKey of 2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid?
The InChIKey is PFTOLBLWGQNJNP-LPYMAVHISA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-3-14-6-4-5-7-18(14)22-13-17-19(12-20(26)27)23-25(21(17)28)16-10-8-15(9-11-16)24-31(2,29)30/h4-11,13,23-24H,3,12H2,1-2H3,(H,26,27)/b22-13+.
What are the key properties of 2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid?
2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid has a molecular weight of 442.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethylphenyl)iminomethyl]-2-[4-(methanesulfonamido)phenyl]-3-oxo-1H-pyrazol-5-yl]acetic acid is sourced from PubChem (CID 135849531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).