N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide

C16H21ClN4O4S — CID 71854121

IUPACN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide
SMILESCCOCCS(=O)(=O)NCC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H21ClN4O4S/c1-2-25-7-8-26(23,24)19-10-16(22)20-15-9-18-21(12-15)11-13-3-5-14(17)6-4-13/h3-6,9,12,19H,2,7-8,10-11H2,1H3,(H,20,22)
InChIKeyQCQXAZQMBLCADN-UHFFFAOYSA-N
MW400.89 g/mol
LogP1.48
Rot. Bonds10

About N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide

N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide (PubChem CID 71854121) has the molecular formula C16H21ClN4O4S and a molecular weight of 400.89 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide
PubChem CID71854121
Molecular FormulaC16H21ClN4O4S
Molecular Weight400.89 g/mol
Exact Mass400.10
IUPAC NameN-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide
SMILESCCOCCS(=O)(=O)NCC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H21ClN4O4S/c1-2-25-7-8-26(23,24)19-10-16(22)20-15-9-18-21(12-15)11-13-3-5-14(17)6-4-13/h3-6,9,12,19H,2,7-8,10-11H2,1H3,(H,20,22)
InChIKeyQCQXAZQMBLCADN-UHFFFAOYSA-N
XLogP1.48
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19407768
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526387
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]ethanesulfonamide
CID 22201754
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methylpyrazol-1-yl)propanamide
CID 19569782
N-(1-benzylpyrazol-4-yl)-3-(4-chlorophenyl)propanamide
CID 35531704
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2,5-dimethylbenzamide
CID 19407730
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19411730
2-(2-ethoxyethylsulfonylamino)-N-[3-(ethylaminomethyl)phenyl]acetamide
CID 119438596
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474193
3-amino-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212451
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19567995
2-(methylamino)-N-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]acetamide
CID 120704186

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide (CID 71854121) is N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide is CCOCCS(=O)(=O)NCC(=O)Nc1cnn(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide?
The InChIKey is QCQXAZQMBLCADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O4S/c1-2-25-7-8-26(23,24)19-10-16(22)20-15-9-18-21(12-15)11-13-3-5-14(17)6-4-13/h3-6,9,12,19H,2,7-8,10-11H2,1H3,(H,20,22).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide?
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide has a molecular weight of 400.89 g/mol, XLogP of 1.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(2-ethoxyethylsulfonylamino)acetamide is sourced from PubChem (CID 71854121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).