4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine

C18H17Cl2N3S — CID 10156488

IUPAC4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine
SMILESCCn1nc(C)c(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2N3S/c1-3-23-18(24-16-10-14(19)9-15(20)11-16)17(12(2)22-23)8-13-4-6-21-7-5-13/h4-7,9-11H,3,8H2,1-2H3
InChIKeyPMGXTUJRVFHHKZ-UHFFFAOYSA-N
MW378.33 g/mol
LogP5.66
Rot. Bonds5

About 4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine

4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine (PubChem CID 10156488) has the molecular formula C18H17Cl2N3S and a molecular weight of 378.33 g/mol. Its IUPAC name is 4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine.

Molecular Properties

Compound Name4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine
PubChem CID10156488
Molecular FormulaC18H17Cl2N3S
Molecular Weight378.33 g/mol
Exact Mass377.05
IUPAC Name4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine
SMILESCCn1nc(C)c(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2N3S/c1-3-23-18(24-16-10-14(19)9-15(20)11-16)17(12(2)22-23)8-13-4-6-21-7-5-13/h4-7,9-11H,3,8H2,1-2H3
InChIKeyPMGXTUJRVFHHKZ-UHFFFAOYSA-N
XLogP5.66
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.33
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine?
The IUPAC name of 4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine (CID 10156488) is 4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine.
What is the SMILES notation for 4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine?
The canonical SMILES for 4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine is CCn1nc(C)c(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine?
The InChIKey is PMGXTUJRVFHHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3S/c1-3-23-18(24-16-10-14(19)9-15(20)11-16)17(12(2)22-23)8-13-4-6-21-7-5-13/h4-7,9-11H,3,8H2,1-2H3.
What are the key properties of 4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine?
4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine has a molecular weight of 378.33 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,5-dichlorophenyl)sulfanyl-1-ethyl-3-methylpyrazol-4-yl]methyl]pyridine is sourced from PubChem (CID 10156488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).