2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide

C18H14Cl2N4O3S — CID 19529280

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N4O3S/c1-11-17(20)18(24(26)27)22-23(11)10-16(25)21-14-4-2-3-5-15(14)28-13-8-6-12(19)7-9-13/h2-9H,10H2,1H3,(H,21,25)
InChIKeyKNDCDLQXVSIELN-UHFFFAOYSA-N
MW437.31 g/mol
LogP5.20
Rot. Bonds6

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide (PubChem CID 19529280) has the molecular formula C18H14Cl2N4O3S and a molecular weight of 437.31 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
PubChem CID19529280
Molecular FormulaC18H14Cl2N4O3S
Molecular Weight437.31 g/mol
Exact Mass436.02
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H14Cl2N4O3S/c1-11-17(20)18(24(26)27)22-23(11)10-16(25)21-14-4-2-3-5-15(14)28-13-8-6-12(19)7-9-13/h2-9H,10H2,1H3,(H,21,25)
InChIKeyKNDCDLQXVSIELN-UHFFFAOYSA-N
XLogP5.20
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.31
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-(2-phenylsulfanylphenyl)acetamide
CID 19529284
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19525421
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19523011
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528443
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 1101534
N-(2-benzoyl-4-chlorophenyl)-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1124589
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 749103
N-[3-bromo-1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1223575
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]acetamide
CID 52873689
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)acetamide
CID 2488042
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19527008
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 994069

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide (CID 19529280) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)Nc1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The InChIKey is KNDCDLQXVSIELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O3S/c1-11-17(20)18(24(26)27)22-23(11)10-16(25)21-14-4-2-3-5-15(14)28-13-8-6-12(19)7-9-13/h2-9H,10H2,1H3,(H,21,25).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide has a molecular weight of 437.31 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 19529280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).