1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone

C19H17N3O3S — CID 1184193

IUPAC1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone
SMILESCc1nn(C(=O)Cc2ccccc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O3S/c1-13-19(26-17-10-8-16(9-11-17)22(24)25)14(2)21(20-13)18(23)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyWQFUKKMHMOONDT-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.44
Rot. Bonds5

About 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone

1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone (PubChem CID 1184193) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone
PubChem CID1184193
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone
SMILESCc1nn(C(=O)Cc2ccccc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N3O3S/c1-13-19(26-17-10-8-16(9-11-17)22(24)25)14(2)21(20-13)18(23)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyWQFUKKMHMOONDT-UHFFFAOYSA-N
XLogP4.44
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.44
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 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone (CID 1184193) is 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone is Cc1nn(C(=O)Cc2ccccc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone?
The InChIKey is WQFUKKMHMOONDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-13-19(26-17-10-8-16(9-11-17)22(24)25)14(2)21(20-13)18(23)12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone?
1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone has a molecular weight of 367.43 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]-2-phenylethanone is sourced from PubChem (CID 1184193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).