[4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone

C17H13Cl2N3OS — CID 71812136

IUPAC[4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone
SMILESCc1nn(C(=O)c2ccc(Cl)nc2)c(C)c1Sc1ccccc1Cl
InChIInChI=1S/C17H13Cl2N3OS/c1-10-16(24-14-6-4-3-5-13(14)18)11(2)22(21-10)17(23)12-7-8-15(19)20-9-12/h3-9H,1-2H3
InChIKeyGQXAVGAXZVPRGM-UHFFFAOYSA-N
MW378.28 g/mol
LogP5.04
Rot. Bonds3

About [4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone

[4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone (PubChem CID 71812136) has the molecular formula C17H13Cl2N3OS and a molecular weight of 378.28 g/mol. Its IUPAC name is [4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone
PubChem CID71812136
Molecular FormulaC17H13Cl2N3OS
Molecular Weight378.28 g/mol
Exact Mass377.02
IUPAC Name[4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone
SMILESCc1nn(C(=O)c2ccc(Cl)nc2)c(C)c1Sc1ccccc1Cl
InChIInChI=1S/C17H13Cl2N3OS/c1-10-16(24-14-6-4-3-5-13(14)18)11(2)22(21-10)17(23)12-7-8-15(19)20-9-12/h3-9H,1-2H3
InChIKeyGQXAVGAXZVPRGM-UHFFFAOYSA-N
XLogP5.04
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.28
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone?
The IUPAC name of [4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone (CID 71812136) is [4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone.
What is the SMILES notation for [4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone?
The canonical SMILES for [4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone is Cc1nn(C(=O)c2ccc(Cl)nc2)c(C)c1Sc1ccccc1Cl.
What is the InChIKey of [4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone?
The InChIKey is GQXAVGAXZVPRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3OS/c1-10-16(24-14-6-4-3-5-13(14)18)11(2)22(21-10)17(23)12-7-8-15(19)20-9-12/h3-9H,1-2H3.
What are the key properties of [4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone?
[4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone has a molecular weight of 378.28 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(6-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 71812136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).