2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide

C19H17ClN4O3S — CID 19520626

IUPAC2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
SMILESCc1ccc(Sc2cc(NC(=O)Cn3ncc(Cl)c3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17ClN4O3S/c1-12-3-5-16(6-4-12)28-17-8-14(7-15(9-17)24(26)27)22-19(25)11-23-13(2)18(20)10-21-23/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyQGUXQUOLNKEFRJ-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.85
Rot. Bonds6

About 2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide

2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide (PubChem CID 19520626) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is 2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
PubChem CID19520626
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Name2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
SMILESCc1ccc(Sc2cc(NC(=O)Cn3ncc(Cl)c3C)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H17ClN4O3S/c1-12-3-5-16(6-4-12)28-17-8-14(7-15(9-17)24(26)27)22-19(25)11-23-13(2)18(20)10-21-23/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyQGUXQUOLNKEFRJ-UHFFFAOYSA-N
XLogP4.85
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.85
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'}

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Related Compounds

2-[2-[3-(4-methylphenyl)sulfanyl-5-nitroanilino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485469
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19520658
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
CID 19520020
3-(4-chloro-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19552347
3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19564658
N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479569
4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide
CID 19442009
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19528513
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(4-chlorophenoxy)-5-nitrophenyl]acetamide
CID 19517803
4-bromo-1,3-dimethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-5-carboxamide
CID 19480410
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(4-methylphenyl)sulfanyl-5-nitroaniline
CID 168583294
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271404

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide?
The IUPAC name of 2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide (CID 19520626) is 2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide.
What is the SMILES notation for 2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide?
The canonical SMILES for 2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide is Cc1ccc(Sc2cc(NC(=O)Cn3ncc(Cl)c3C)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide?
The InChIKey is QGUXQUOLNKEFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-12-3-5-16(6-4-12)28-17-8-14(7-15(9-17)24(26)27)22-19(25)11-23-13(2)18(20)10-21-23/h3-10H,11H2,1-2H3,(H,22,25).
What are the key properties of 2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide?
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide has a molecular weight of 416.89 g/mol, XLogP of 4.85, 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-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide is sourced from PubChem (CID 19520626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).