N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide

C20H20N4O3S — CID 60573431

IUPACN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)CCn3cc([N+](=O)[O-])cn3)cc2)c1
InChIInChI=1S/C20H20N4O3S/c1-14-3-4-15(2)19(11-14)28-18-7-5-16(6-8-18)22-20(25)9-10-23-13-17(12-21-23)24(26)27/h3-8,11-13H,9-10H2,1-2H3,(H,22,25)
InChIKeyVNFJCYJTPPXHPU-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.59
Rot. Bonds7

About N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide

N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 60573431) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID60573431
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide
SMILESCc1ccc(C)c(Sc2ccc(NC(=O)CCn3cc([N+](=O)[O-])cn3)cc2)c1
InChIInChI=1S/C20H20N4O3S/c1-14-3-4-15(2)19(11-14)28-18-7-5-16(6-8-18)22-20(25)9-10-23-13-17(12-21-23)24(26)27/h3-8,11-13H,9-10H2,1-2H3,(H,22,25)
InChIKeyVNFJCYJTPPXHPU-UHFFFAOYSA-N
XLogP4.59
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.59
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

N-(4-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19579263
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide
CID 7925842
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
N-(4-acetamidophenyl)-4-(4-nitropyrazol-1-yl)butanamide
CID 1259508
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
N-[3-(3-methylphenoxy)-5-nitrophenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555530
N-[(1R)-1-(3,5-dimethylphenyl)ethyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 95316294
N-[3-[4-(2,5-dimethylphenyl)sulfanylanilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 22830955
N-(4-fluoro-3-nitrophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 87044969
3-(4-nitropyrazol-1-yl)-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19555529
N-(2-fluoro-4-hydroxyphenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 86786035
3-(4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393446

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide (CID 60573431) is N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide is Cc1ccc(C)c(Sc2ccc(NC(=O)CCn3cc([N+](=O)[O-])cn3)cc2)c1.
What is the InChIKey of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is VNFJCYJTPPXHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-14-3-4-15(2)19(11-14)28-18-7-5-16(6-8-18)22-20(25)9-10-23-13-17(12-21-23)24(26)27/h3-8,11-13H,9-10H2,1-2H3,(H,22,25).
What are the key properties of N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide?
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 396.47 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 60573431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).