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

C19H16FN3O4S — CID 1350638

IUPAC1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1nn(C(=O)COc2ccc(F)cc2)c(C)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H16FN3O4S/c1-12-19(28-17-6-4-3-5-16(17)23(25)26)13(2)22(21-12)18(24)11-27-15-9-7-14(20)8-10-15/h3-10H,11H2,1-2H3
InChIKeyISDNZKZCRPXPOF-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.42
Rot. Bonds6

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

1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 1350638) has the molecular formula C19H16FN3O4S and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID1350638
Molecular FormulaC19H16FN3O4S
Molecular Weight401.42 g/mol
Exact Mass401.08
IUPAC Name1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCc1nn(C(=O)COc2ccc(F)cc2)c(C)c1Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H16FN3O4S/c1-12-19(28-17-6-4-3-5-16(17)23(25)26)13(2)22(21-12)18(24)11-27-15-9-7-14(20)8-10-15/h3-10H,11H2,1-2H3
InChIKeyISDNZKZCRPXPOF-UHFFFAOYSA-N
XLogP4.42
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone (CID 1350638) is 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone is Cc1nn(C(=O)COc2ccc(F)cc2)c(C)c1Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is ISDNZKZCRPXPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S/c1-12-19(28-17-6-4-3-5-16(17)23(25)26)13(2)22(21-12)18(24)11-27-15-9-7-14(20)8-10-15/h3-10H,11H2,1-2H3.
What are the key properties of 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 401.42 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 1350638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).