2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone

C14H15ClN2OS — CID 66147036

IUPAC2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone
SMILESCCCn1cc(C(=O)CSc2cccc(Cl)c2)cn1
InChIInChI=1S/C14H15ClN2OS/c1-2-6-17-9-11(8-16-17)14(18)10-19-13-5-3-4-12(15)7-13/h3-5,7-9H,2,6,10H2,1H3
InChIKeySBMOYDUNFXIQIQ-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.92
Rot. Bonds6

About 2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone

2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone (PubChem CID 66147036) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone
PubChem CID66147036
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone
SMILESCCCn1cc(C(=O)CSc2cccc(Cl)c2)cn1
InChIInChI=1S/C14H15ClN2OS/c1-2-6-17-9-11(8-16-17)14(18)10-19-13-5-3-4-12(15)7-13/h3-5,7-9H,2,6,10H2,1H3
InChIKeySBMOYDUNFXIQIQ-UHFFFAOYSA-N
XLogP3.92
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2-methoxyphenyl)-(1-propylpyrazol-4-yl)methanone
CID 114963832
1-(3-chlorophenyl)sulfanylbutan-2-one
CID 62648231
2-(3-chlorophenyl)sulfanyl-1-(3-methoxyphenyl)ethanone
CID 55101851
1-(3-chlorophenyl)sulfanyl-3-(2-propyl-1,2,4-triazol-3-yl)propan-2-one
CID 66147861
2-(2,3-difluorophenyl)-1-(1-propylpyrazol-4-yl)ethanone
CID 114963907
4-oxo-4-(1-propylpyrazol-4-yl)butanoic acid
CID 103572838
1-(1-propylpyrazol-4-yl)hexan-1-one
CID 114963851
2-(3-chlorophenyl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 63406943
1-(1-propylpyrazol-4-yl)dodecan-1-one
CID 114963871
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
2-(3-chlorophenyl)sulfanylacetamide
CID 62647381
4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one
CID 79953421

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone (CID 66147036) is 2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone is CCCn1cc(C(=O)CSc2cccc(Cl)c2)cn1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone?
The InChIKey is SBMOYDUNFXIQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-2-6-17-9-11(8-16-17)14(18)10-19-13-5-3-4-12(15)7-13/h3-5,7-9H,2,6,10H2,1H3.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone?
2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone has a molecular weight of 294.81 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-1-(1-propylpyrazol-4-yl)ethanone is sourced from PubChem (CID 66147036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).