4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine

C19H18Cl2FN3S — CID 10295003

IUPAC4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine
SMILESCc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1C(F)c1ccncc1
InChIInChI=1S/C19H18Cl2FN3S/c1-11(2)25-19(26-16-9-14(20)8-15(21)10-16)17(12(3)24-25)18(22)13-4-6-23-7-5-13/h4-11,18H,1-3H3
InChIKeyVXJZQHIRXNSXSN-UHFFFAOYSA-N
MW410.35 g/mol
LogP6.68
Rot. Bonds5

About 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine

4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine (PubChem CID 10295003) has the molecular formula C19H18Cl2FN3S and a molecular weight of 410.35 g/mol. Its IUPAC name is 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine.

Molecular Properties

Compound Name4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine
PubChem CID10295003
Molecular FormulaC19H18Cl2FN3S
Molecular Weight410.35 g/mol
Exact Mass409.06
IUPAC Name4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine
SMILESCc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1C(F)c1ccncc1
InChIInChI=1S/C19H18Cl2FN3S/c1-11(2)25-19(26-16-9-14(20)8-15(21)10-16)17(12(3)24-25)18(22)13-4-6-23-7-5-13/h4-11,18H,1-3H3
InChIKeyVXJZQHIRXNSXSN-UHFFFAOYSA-N
XLogP6.68
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 56.68
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-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine?
The IUPAC name of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine (CID 10295003) is 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine.
What is the SMILES notation for 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine?
The canonical SMILES for 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine is Cc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1C(F)c1ccncc1.
What is the InChIKey of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine?
The InChIKey is VXJZQHIRXNSXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN3S/c1-11(2)25-19(26-16-9-14(20)8-15(21)10-16)17(12(3)24-25)18(22)13-4-6-23-7-5-13/h4-11,18H,1-3H3.
What are the key properties of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine?
4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine has a molecular weight of 410.35 g/mol, XLogP of 6.68, 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-propan-2-ylpyrazol-4-yl]-fluoromethyl]pyridine is sourced from PubChem (CID 10295003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).