[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone

C16H12ClN3O4S — CID 2315862

IUPAC[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1nn(C(=O)c2ccc([N+](=O)[O-])o2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O4S/c1-9-15(25-12-5-3-11(17)4-6-12)10(2)19(18-9)16(21)13-7-8-14(24-13)20(22)23/h3-8H,1-2H3
InChIKeyKTOFUJWINPEZIW-UHFFFAOYSA-N
MW377.81 g/mol
LogP4.49
Rot. Bonds4

About [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone

[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 2315862) has the molecular formula C16H12ClN3O4S and a molecular weight of 377.81 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID2315862
Molecular FormulaC16H12ClN3O4S
Molecular Weight377.81 g/mol
Exact Mass377.02
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESCc1nn(C(=O)c2ccc([N+](=O)[O-])o2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C16H12ClN3O4S/c1-9-15(25-12-5-3-11(17)4-6-12)10(2)19(18-9)16(21)13-7-8-14(24-13)20(22)23/h3-8H,1-2H3
InChIKeyKTOFUJWINPEZIW-UHFFFAOYSA-N
XLogP4.49
TPSA91.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 54.49
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 [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone (CID 2315862) is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone is Cc1nn(C(=O)c2ccc([N+](=O)[O-])o2)c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is KTOFUJWINPEZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4S/c1-9-15(25-12-5-3-11(17)4-6-12)10(2)19(18-9)16(21)13-7-8-14(24-13)20(22)23/h3-8H,1-2H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 377.81 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 2315862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).