4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide

C22H18ClN5O4S — CID 19442009

IUPAC4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Sc2cc(NC(=O)c3noc(C)c3Cn3cc(Cl)cn3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18ClN5O4S/c1-13-3-5-18(6-4-13)33-19-8-16(7-17(9-19)28(30)31)25-22(29)21-20(14(2)32-26-21)12-27-11-15(23)10-24-27/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyIGVVQCYJYOSWLQ-UHFFFAOYSA-N
MW483.94 g/mol
LogP5.50
Rot. Bonds7

About 4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide

4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide (PubChem CID 19442009) has the molecular formula C22H18ClN5O4S and a molecular weight of 483.94 g/mol. Its IUPAC name is 4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide
PubChem CID19442009
Molecular FormulaC22H18ClN5O4S
Molecular Weight483.94 g/mol
Exact Mass483.08
IUPAC Name4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide
SMILESCc1ccc(Sc2cc(NC(=O)c3noc(C)c3Cn3cc(Cl)cn3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H18ClN5O4S/c1-13-3-5-18(6-4-13)33-19-8-16(7-17(9-19)28(30)31)25-22(29)21-20(14(2)32-26-21)12-27-11-15(23)10-24-27/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyIGVVQCYJYOSWLQ-UHFFFAOYSA-N
XLogP5.50
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.94
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-[2-(4-chloropyrazol-1-yl)ethyl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19588620
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442457
N-[4-chloro-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19442119
4-bromo-1-ethyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
CID 19267342
5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442422
4-[(4-chloropyrazol-1-yl)methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19441940
5-methyl-4-[(4-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19442400
N-[3-(4-chlorophenyl)sulfanyl-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4304599
2-(4-chloro-5-methylpyrazol-1-yl)-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]acetamide
CID 19520626
3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]propanamide
CID 19564658
N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444914
5-methyl-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-4-[(4-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442429

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide (CID 19442009) is 4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide is Cc1ccc(Sc2cc(NC(=O)c3noc(C)c3Cn3cc(Cl)cn3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is IGVVQCYJYOSWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O4S/c1-13-3-5-18(6-4-13)33-19-8-16(7-17(9-19)28(30)31)25-22(29)21-20(14(2)32-26-21)12-27-11-15(23)10-24-27/h3-11H,12H2,1-2H3,(H,25,29).
What are the key properties of 4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide?
4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 483.94 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloropyrazol-1-yl)methyl]-5-methyl-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19442009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).