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

C18H14ClN3O3S — CID 1106171

IUPAC[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O3S/c1-11-17(26-16-8-6-14(19)7-9-16)12(2)21(20-11)18(23)13-4-3-5-15(10-13)22(24)25/h3-10H,1-2H3
InChIKeyMGSNFEPBYBCMNL-UHFFFAOYSA-N
MW387.85 g/mol
LogP4.90
Rot. Bonds4

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

[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone (PubChem CID 1106171) has the molecular formula C18H14ClN3O3S and a molecular weight of 387.85 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone
PubChem CID1106171
Molecular FormulaC18H14ClN3O3S
Molecular Weight387.85 g/mol
Exact Mass387.04
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O3S/c1-11-17(26-16-8-6-14(19)7-9-16)12(2)21(20-11)18(23)13-4-3-5-15(10-13)22(24)25/h3-10H,1-2H3
InChIKeyMGSNFEPBYBCMNL-UHFFFAOYSA-N
XLogP4.90
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.85
LogP ≤ 54.90
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 [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone (CID 1106171) is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone is Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is MGSNFEPBYBCMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O3S/c1-11-17(26-16-8-6-14(19)7-9-16)12(2)21(20-11)18(23)13-4-3-5-15(10-13)22(24)25/h3-10H,1-2H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone?
[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 387.85 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 1106171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).