(4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone

C12H17ClN2OS2 — CID 114642014

IUPAC(4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone
SMILESCCCn1ncc(Cl)c1C(=O)C1SCCSC1C
InChIInChI=1S/C12H17ClN2OS2/c1-3-4-15-10(9(13)7-14-15)11(16)12-8(2)17-5-6-18-12/h7-8,12H,3-6H2,1-2H3
InChIKeyYSKNNMIUSVWEBP-UHFFFAOYSA-N
MW304.87 g/mol
LogP3.37
Rot. Bonds4

About (4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone

(4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone (PubChem CID 114642014) has the molecular formula C12H17ClN2OS2 and a molecular weight of 304.87 g/mol. Its IUPAC name is (4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone
PubChem CID114642014
Molecular FormulaC12H17ClN2OS2
Molecular Weight304.87 g/mol
Exact Mass304.05
IUPAC Name(4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone
SMILESCCCn1ncc(Cl)c1C(=O)C1SCCSC1C
InChIInChI=1S/C12H17ClN2OS2/c1-3-4-15-10(9(13)7-14-15)11(16)12-8(2)17-5-6-18-12/h7-8,12H,3-6H2,1-2H3
InChIKeyYSKNNMIUSVWEBP-UHFFFAOYSA-N
XLogP3.37
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.87
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone
CID 114642013
(4-chloro-1-propylpyrazol-5-yl)-(3-ethylcyclopentyl)methanone
CID 114640796
(4-aminocyclopent-2-en-1-yl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669928
1-(4-chloro-1-propylpyrazol-5-yl)butan-1-one
CID 114639264
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669718
(4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 114641985
2-amino-1-(4-chloro-1-propylpyrazol-5-yl)-2-cyclopropylpropan-1-one
CID 114668636
(3-aminocyclohexyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669155
(4-chloro-1-propylpyrazol-5-yl)-(4-propylmorpholin-2-yl)methanone
CID 114641477
(4-chloro-1-propylpyrazol-5-yl)-(1-methylpyrazol-4-yl)methanone
CID 114640551
1-(4-chloro-1-propylpyrazol-5-yl)-2-(dimethylamino)-2-methylpropan-1-one
CID 114641062
2-(azetidin-3-yl)-1-(4-chloro-1-propylpyrazol-5-yl)ethanone
CID 114669802

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone?
The IUPAC name of (4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone (CID 114642014) is (4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone.
What is the SMILES notation for (4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone?
The canonical SMILES for (4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone is CCCn1ncc(Cl)c1C(=O)C1SCCSC1C.
What is the InChIKey of (4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone?
The InChIKey is YSKNNMIUSVWEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2OS2/c1-3-4-15-10(9(13)7-14-15)11(16)12-8(2)17-5-6-18-12/h7-8,12H,3-6H2,1-2H3.
What are the key properties of (4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone?
(4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone has a molecular weight of 304.87 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone is sourced from PubChem (CID 114642014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).