1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one

C15H16ClFN2OS — CID 66051504

IUPAC1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
SMILESCCc1nn(C)c(CC(=O)CSc2ccccc2F)c1Cl
InChIInChI=1S/C15H16ClFN2OS/c1-3-12-15(16)13(19(2)18-12)8-10(20)9-21-14-7-5-4-6-11(14)17/h4-7H,3,8-9H2,1-2H3
InChIKeyHQCDMPDPLNOKFX-UHFFFAOYSA-N
MW326.82 g/mol
LogP3.68
Rot. Bonds6

About 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one (PubChem CID 66051504) has the molecular formula C15H16ClFN2OS and a molecular weight of 326.82 g/mol. Its IUPAC name is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
PubChem CID66051504
Molecular FormulaC15H16ClFN2OS
Molecular Weight326.82 g/mol
Exact Mass326.07
IUPAC Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one
SMILESCCc1nn(C)c(CC(=O)CSc2ccccc2F)c1Cl
InChIInChI=1S/C15H16ClFN2OS/c1-3-12-15(16)13(19(2)18-12)8-10(20)9-21-14-7-5-4-6-11(14)17/h4-7H,3,8-9H2,1-2H3
InChIKeyHQCDMPDPLNOKFX-UHFFFAOYSA-N
XLogP3.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 65857583
CID 65857583
CID 65861736
CID 65861736
CID 65863948
CID 65863948
CID 65864167
CID 65864167
CID 65868061
CID 65868061
CID 65868845
CID 65868845
CID 65869041
CID 65869041
CID 65885609
CID 65885609
CID 65885804
CID 65885804
CID 65886545
CID 65886545
CID 65886935
CID 65886935
CID 65891312
CID 65891312

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one (CID 66051504) is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one is CCc1nn(C)c(CC(=O)CSc2ccccc2F)c1Cl.
What is the InChIKey of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
The InChIKey is HQCDMPDPLNOKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN2OS/c1-3-12-15(16)13(19(2)18-12)8-10(20)9-21-14-7-5-4-6-11(14)17/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one?
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one has a molecular weight of 326.82 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(2-fluorophenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66051504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).