1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole

C13H15N3O2S — CID 90037285

IUPAC1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole
SMILESCSCCC(c1ccccc1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H15N3O2S/c1-19-8-7-13(11-5-3-2-4-6-11)15-10-12(9-14-15)16(17)18/h2-6,9-10,13H,7-8H2,1H3
InChIKeyMRFJASVJYCONKB-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.13
Rot. Bonds6

About 1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole

1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole (PubChem CID 90037285) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole.

Molecular Properties

Compound Name1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole
PubChem CID90037285
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole
SMILESCSCCC(c1ccccc1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H15N3O2S/c1-19-8-7-13(11-5-3-2-4-6-11)15-10-12(9-14-15)16(17)18/h2-6,9-10,13H,7-8H2,1H3
InChIKeyMRFJASVJYCONKB-UHFFFAOYSA-N
XLogP3.13
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole?
The IUPAC name of 1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole (CID 90037285) is 1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole.
What is the SMILES notation for 1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole?
The canonical SMILES for 1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole is CSCCC(c1ccccc1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole?
The InChIKey is MRFJASVJYCONKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-19-8-7-13(11-5-3-2-4-6-11)15-10-12(9-14-15)16(17)18/h2-6,9-10,13H,7-8H2,1H3.
What are the key properties of 1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole?
1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole has a molecular weight of 277.35 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanyl-1-phenylpropyl)-4-nitropyrazole is sourced from PubChem (CID 90037285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).