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

C19H18Cl2FN3S — CID 10272970

IUPAC4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-3-fluoropyridine
SMILESCc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccncc1F
InChIInChI=1S/C19H18Cl2FN3S/c1-11(2)25-19(26-16-8-14(20)7-15(21)9-16)17(12(3)24-25)6-13-4-5-23-10-18(13)22/h4-5,7-11H,6H2,1-3H3
InChIKeyUTAAZPLXPDPKSP-UHFFFAOYSA-N
MW410.35 g/mol
LogP6.36
Rot. Bonds5

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

4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-3-fluoropyridine (PubChem CID 10272970) 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]methyl]-3-fluoropyridine.

Molecular Properties

Compound Name4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-3-fluoropyridine
PubChem CID10272970
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]methyl]-3-fluoropyridine
SMILESCc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccncc1F
InChIInChI=1S/C19H18Cl2FN3S/c1-11(2)25-19(26-16-8-14(20)7-15(21)9-16)17(12(3)24-25)6-13-4-5-23-10-18(13)22/h4-5,7-11H,6H2,1-3H3
InChIKeyUTAAZPLXPDPKSP-UHFFFAOYSA-N
XLogP6.36
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 ≤ 56.36
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]methyl]-3-fluoropyridine?
The IUPAC name of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-3-fluoropyridine (CID 10272970) is 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-3-fluoropyridine.
What is the SMILES notation for 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-3-fluoropyridine?
The canonical SMILES for 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-3-fluoropyridine is Cc1nn(C(C)C)c(Sc2cc(Cl)cc(Cl)c2)c1Cc1ccncc1F.
What is the InChIKey of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-3-fluoropyridine?
The InChIKey is UTAAZPLXPDPKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FN3S/c1-11(2)25-19(26-16-8-14(20)7-15(21)9-16)17(12(3)24-25)6-13-4-5-23-10-18(13)22/h4-5,7-11H,6H2,1-3H3.
What are the key properties of 4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-3-fluoropyridine?
4-[[5-(3,5-dichlorophenyl)sulfanyl-3-methyl-1-propan-2-ylpyrazol-4-yl]methyl]-3-fluoropyridine has a molecular weight of 410.35 g/mol, XLogP of 6.36, 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]methyl]-3-fluoropyridine is sourced from PubChem (CID 10272970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).