4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole

C20H20Cl2N2S — CID 10178519

IUPAC4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccccc1
InChIInChI=1S/C20H20Cl2N2S/c1-13(2)24-20(25-18-11-16(21)10-17(22)12-18)19(14(3)23-24)9-15-7-5-4-6-8-15/h4-8,10-13H,9H2,1-3H3
InChIKeyUDNFNXMKTZIXSA-UHFFFAOYSA-N
MW391.37 g/mol
LogP6.82
Rot. Bonds5

About 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole

4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole (PubChem CID 10178519) has the molecular formula C20H20Cl2N2S and a molecular weight of 391.37 g/mol. Its IUPAC name is 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole
PubChem CID10178519
Molecular FormulaC20H20Cl2N2S
Molecular Weight391.37 g/mol
Exact Mass390.07
IUPAC Name4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccccc1
InChIInChI=1S/C20H20Cl2N2S/c1-13(2)24-20(25-18-11-16(21)10-17(22)12-18)19(14(3)23-24)9-15-7-5-4-6-8-15/h4-8,10-13H,9H2,1-3H3
InChIKeyUDNFNXMKTZIXSA-UHFFFAOYSA-N
XLogP6.82
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.37
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole?
The IUPAC name of 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole (CID 10178519) is 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole?
The canonical SMILES for 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole is Cc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole?
The InChIKey is UDNFNXMKTZIXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2S/c1-13(2)24-20(25-18-11-16(21)10-17(22)12-18)19(14(3)23-24)9-15-7-5-4-6-8-15/h4-8,10-13H,9H2,1-3H3.
What are the key properties of 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole?
4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole has a molecular weight of 391.37 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 10178519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).