2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide

C20H20N4O4S — CID 55870185

IUPAC2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCOc1ccc(SC(C)C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H20N4O4S/c1-13-12-19(23(22-13)15-4-6-16(7-5-15)24(26)27)21-20(25)14(2)29-18-10-8-17(28-3)9-11-18/h4-12,14H,1-3H3,(H,21,25)
InChIKeyAXLOQGIJGGGDOZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.22
Rot. Bonds7

About 2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide

2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (PubChem CID 55870185) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
PubChem CID55870185
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
SMILESCOc1ccc(SC(C)C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H20N4O4S/c1-13-12-19(23(22-13)15-4-6-16(7-5-15)24(26)27)21-20(25)14(2)29-18-10-8-17(28-3)9-11-18/h4-12,14H,1-3H3,(H,21,25)
InChIKeyAXLOQGIJGGGDOZ-UHFFFAOYSA-N
XLogP4.22
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.22
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-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78837818
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide
CID 55502869
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
1-(3,5-dimethoxybenzoyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-4-carboxamide
CID 55758643
N-[3-tert-butyl-1-(4-nitrophenyl)pyrazol-5-yl]-4-methoxybenzamide
CID 1062095
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 55519678
2-(2-fluorophenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]acetamide
CID 55508071
(E)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55519161
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3-nitrophenyl)propanamide
CID 5027055
(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide (CID 55870185) is 2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is COc1ccc(SC(C)C(=O)Nc2cc(C)nn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
The InChIKey is AXLOQGIJGGGDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-13-12-19(23(22-13)15-4-6-16(7-5-15)24(26)27)21-20(25)14(2)29-18-10-8-17(28-3)9-11-18/h4-12,14H,1-3H3,(H,21,25).
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide?
2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide has a molecular weight of 412.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 55870185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).