(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone

C18H15N3O3S — CID 1000451

IUPAC(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Sc1ccccc1
InChIInChI=1S/C18H15N3O3S/c1-12-17(25-16-9-4-3-5-10-16)13(2)20(19-12)18(22)14-7-6-8-15(11-14)21(23)24/h3-11H,1-2H3
InChIKeyNBJSNDDCBONXFS-UHFFFAOYSA-N
MW353.40 g/mol
LogP4.25
Rot. Bonds4

About (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone

(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone (PubChem CID 1000451) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone
PubChem CID1000451
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Sc1ccccc1
InChIInChI=1S/C18H15N3O3S/c1-12-17(25-16-9-4-3-5-10-16)13(2)20(19-12)18(22)14-7-6-8-15(11-14)21(23)24/h3-11H,1-2H3
InChIKeyNBJSNDDCBONXFS-UHFFFAOYSA-N
XLogP4.25
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone?
The IUPAC name of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone (CID 1000451) is (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone.
What is the SMILES notation for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone?
The canonical SMILES for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone is Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Sc1ccccc1.
What is the InChIKey of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone?
The InChIKey is NBJSNDDCBONXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-12-17(25-16-9-4-3-5-10-16)13(2)20(19-12)18(22)14-7-6-8-15(11-14)21(23)24/h3-11H,1-2H3.
What are the key properties of (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone?
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone has a molecular weight of 353.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-(3-nitrophenyl)methanone is sourced from PubChem (CID 1000451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).