4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide

C14H16N4O3S — CID 30181993

IUPAC4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
SMILESCSc1ccc(C(=O)Nc2ccnn2C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3S/c1-9(2)17-13(6-7-15-17)16-14(19)10-4-5-12(22-3)11(8-10)18(20)21/h4-9H,1-3H3,(H,16,19)
InChIKeyNBSYTHHSBUJTQR-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.35
Rot. Bonds5

About 4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide

4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide (PubChem CID 30181993) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
PubChem CID30181993
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
SMILESCSc1ccc(C(=O)Nc2ccnn2C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3S/c1-9(2)17-13(6-7-15-17)16-14(19)10-4-5-12(22-3)11(8-10)18(20)21/h4-9H,1-3H3,(H,16,19)
InChIKeyNBSYTHHSBUJTQR-UHFFFAOYSA-N
XLogP3.35
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.35
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

3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide
CID 30182851
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356
4-methylsulfanyl-3-nitro-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506362
N-(2-propan-2-ylpyrazol-3-yl)naphthalene-2-carboxamide
CID 30183164
3,4,5-trifluoro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 63188295
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 7958703
N-(3-acetylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7770467
N-(3-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7732929
N-[(2S)-1-methoxypropan-2-yl]-4-methylsulfanyl-3-nitrobenzamide
CID 41377475
2-hydrazinyl-N-(2-propan-2-ylpyrazol-3-yl)pyridine-4-carboxamide
CID 62236868

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
The IUPAC name of 4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide (CID 30181993) is 4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide.
What is the SMILES notation for 4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
The canonical SMILES for 4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide is CSc1ccc(C(=O)Nc2ccnn2C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
The InChIKey is NBSYTHHSBUJTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-9(2)17-13(6-7-15-17)16-14(19)10-4-5-12(22-3)11(8-10)18(20)21/h4-9H,1-3H3,(H,16,19).
What are the key properties of 4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide has a molecular weight of 320.37 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide is sourced from PubChem (CID 30181993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).