2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide

C21H22N4O4S — CID 55609627

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCOc1ccc(CSCC(=O)Nc2ccnn2Cc2cccc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O4S/c1-15-4-3-5-16(10-15)12-24-20(8-9-22-24)23-21(26)14-30-13-17-6-7-19(29-2)18(11-17)25(27)28/h3-11H,12-14H2,1-2H3,(H,23,26)
InChIKeyXPNUSQZNCVLSAB-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.03
Rot. Bonds9

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 55609627) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID55609627
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCOc1ccc(CSCC(=O)Nc2ccnn2Cc2cccc(C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O4S/c1-15-4-3-5-16(10-15)12-24-20(8-9-22-24)23-21(26)14-30-13-17-6-7-19(29-2)18(11-17)25(27)28/h3-11H,12-14H2,1-2H3,(H,23,26)
InChIKeyXPNUSQZNCVLSAB-UHFFFAOYSA-N
XLogP4.03
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-(2-methylpropylsulfanyl)acetamide
CID 55687689
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55972443
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46686164
2-[3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230509
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55608059
2-diethoxyphosphoryl-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 139016394
N-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 52668568
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
CID 55605979
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 71941114

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide (CID 55609627) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide is COc1ccc(CSCC(=O)Nc2ccnn2Cc2cccc(C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is XPNUSQZNCVLSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-15-4-3-5-16(10-15)12-24-20(8-9-22-24)23-21(26)14-30-13-17-6-7-19(29-2)18(11-17)25(27)28/h3-11H,12-14H2,1-2H3,(H,23,26).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 426.50 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 55609627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).