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

C22H17Cl2N3S — CID 10180818

IUPAC4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine
SMILESCc1nn(-c2ccccc2)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccncc1
InChIInChI=1S/C22H17Cl2N3S/c1-15-21(11-16-7-9-25-10-8-16)22(27(26-15)19-5-3-2-4-6-19)28-20-13-17(23)12-18(24)14-20/h2-10,12-14H,11H2,1H3
InChIKeyQBHBXKCXRSPOMJ-UHFFFAOYSA-N
MW426.37 g/mol
LogP6.62
Rot. Bonds5

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

4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine (PubChem CID 10180818) has the molecular formula C22H17Cl2N3S and a molecular weight of 426.37 g/mol. Its IUPAC name is 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine.

Molecular Properties

Compound Name4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine
PubChem CID10180818
Molecular FormulaC22H17Cl2N3S
Molecular Weight426.37 g/mol
Exact Mass425.05
IUPAC Name4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine
SMILESCc1nn(-c2ccccc2)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccncc1
InChIInChI=1S/C22H17Cl2N3S/c1-15-21(11-16-7-9-25-10-8-16)22(27(26-15)19-5-3-2-4-6-19)28-20-13-17(23)12-18(24)14-20/h2-10,12-14H,11H2,1H3
InChIKeyQBHBXKCXRSPOMJ-UHFFFAOYSA-N
XLogP6.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.37
LogP ≤ 56.62
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-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine?
The IUPAC name of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine (CID 10180818) is 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine.
What is the SMILES notation for 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine?
The canonical SMILES for 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine is Cc1nn(-c2ccccc2)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccncc1.
What is the InChIKey of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine?
The InChIKey is QBHBXKCXRSPOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3S/c1-15-21(11-16-7-9-25-10-8-16)22(27(26-15)19-5-3-2-4-6-19)28-20-13-17(23)12-18(24)14-20/h2-10,12-14H,11H2,1H3.
What are the key properties of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine?
4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine has a molecular weight of 426.37 g/mol, XLogP of 6.62, 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-3-methyl-1-phenylpyrazol-4-yl]methyl]pyridine is sourced from PubChem (CID 10180818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).