N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide

C14H16N4O3S — CID 5306322

IUPACN-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide
SMILESCSc1ccccc1NC(=O)CCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H16N4O3S/c1-22-13-6-3-2-5-12(13)16-14(19)7-4-8-17-10-11(9-15-17)18(20)21/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,16,19)
InChIKeyHDELXDDMDYCAQD-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.93
Rot. Bonds7

About N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide

N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide (PubChem CID 5306322) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide
PubChem CID5306322
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide
SMILESCSc1ccccc1NC(=O)CCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H16N4O3S/c1-22-13-6-3-2-5-12(13)16-14(19)7-4-8-17-10-11(9-15-17)18(20)21/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,16,19)
InChIKeyHDELXDDMDYCAQD-UHFFFAOYSA-N
XLogP2.93
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.93
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-acetamidophenyl)-4-(4-nitropyrazol-1-yl)butanamide
CID 1259508
N-(6-methyl-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60574033
N-[2-(azepan-1-yl)phenyl]-3-(4-nitropyrazol-1-yl)propanamide
CID 60574074
N-[1-(4-chlorophenyl)ethyl]-4-(4-nitropyrazol-1-yl)butanamide
CID 178068162
N-(2-aminoethyl)-2-[3-(4-nitropyrazol-1-yl)propanoylamino]benzamide
CID 120603843
N-(2-fluoro-4-hydroxyphenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 86786035
4-(4-nitropyrazol-1-yl)-N-[(4-pyrrol-1-ylphenyl)methyl]butanamide
CID 5306206
6-(4-nitropyrazol-1-yl)hexan-2-ol
CID 66928671
2-(4-nitropyrazol-1-yl)-N-(2-propylphenyl)acetamide
CID 31870599
N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555581
N-(3,5-difluorophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 60573218
5-hydroxy-N-(2-methylsulfanylphenyl)pentanamide
CID 79199002

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide (CID 5306322) is N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide is CSc1ccccc1NC(=O)CCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide?
The InChIKey is HDELXDDMDYCAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-22-13-6-3-2-5-12(13)16-14(19)7-4-8-17-10-11(9-15-17)18(20)21/h2-3,5-6,9-10H,4,7-8H2,1H3,(H,16,19).
What are the key properties of N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide?
N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide has a molecular weight of 320.37 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-4-(4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 5306322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).