1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one

C14H14ClFN2OS — CID 66051313

IUPAC1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
SMILESCc1nn(C)c(CC(=O)CSc2ccccc2F)c1Cl
InChIInChI=1S/C14H14ClFN2OS/c1-9-14(15)12(18(2)17-9)7-10(19)8-20-13-6-4-3-5-11(13)16/h3-6H,7-8H2,1-2H3
InChIKeyKYPMULZHOWLEOG-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.42
Rot. Bonds5

About 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one (PubChem CID 66051313) has the molecular formula C14H14ClFN2OS and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
PubChem CID66051313
Molecular FormulaC14H14ClFN2OS
Molecular Weight312.80 g/mol
Exact Mass312.05
IUPAC Name1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
SMILESCc1nn(C)c(CC(=O)CSc2ccccc2F)c1Cl
InChIInChI=1S/C14H14ClFN2OS/c1-9-14(15)12(18(2)17-9)7-10(19)8-20-13-6-4-3-5-11(13)16/h3-6H,7-8H2,1-2H3
InChIKeyKYPMULZHOWLEOG-UHFFFAOYSA-N
XLogP3.42
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one (CID 66051313) is 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one is Cc1nn(C)c(CC(=O)CSc2ccccc2F)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The InChIKey is KYPMULZHOWLEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2OS/c1-9-14(15)12(18(2)17-9)7-10(19)8-20-13-6-4-3-5-11(13)16/h3-6H,7-8H2,1-2H3.
What are the key properties of 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one has a molecular weight of 312.80 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66051313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).