(4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone

C11H15ClN2O3S — CID 114641985

IUPAC(4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone
SMILESCCCn1ncc(Cl)c1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15ClN2O3S/c1-2-4-14-10(9(12)6-13-14)11(15)8-3-5-18(16,17)7-8/h6,8H,2-5,7H2,1H3
InChIKeyZMZVHUPRRGZICH-UHFFFAOYSA-N
MW290.77 g/mol
LogP1.56
Rot. Bonds4

About (4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone

(4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 114641985) has the molecular formula C11H15ClN2O3S and a molecular weight of 290.77 g/mol. Its IUPAC name is (4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone
PubChem CID114641985
Molecular FormulaC11H15ClN2O3S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC Name(4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone
SMILESCCCn1ncc(Cl)c1C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H15ClN2O3S/c1-2-4-14-10(9(12)6-13-14)11(15)8-3-5-18(16,17)7-8/h6,8H,2-5,7H2,1H3
InChIKeyZMZVHUPRRGZICH-UHFFFAOYSA-N
XLogP1.56
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,1-dioxothiolan-3-yl)-(4-methoxy-1-propylpyrazol-5-yl)methanone
CID 114641974
(4-chloro-1-propylpyrazol-5-yl)-(3-ethylcyclopentyl)methanone
CID 114640796
(3-aminocyclohexyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669155
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-chloro-1-propylpyrazol-5-yl)methanone
CID 114669718
(4-chloro-1-propylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methanone
CID 114642014
(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
(1,1-dioxothiolan-3-yl)-(1-ethylpyrazol-4-yl)methanone
CID 115336218
2-amino-1-(4-chloro-1-propylpyrazol-5-yl)-2-cyclopropylpropan-1-one
CID 114668636
[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4-ethylcyclohexyl)methanone
CID 114640692
(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

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of (4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone (CID 114641985) is (4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for (4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for (4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone is CCCn1ncc(Cl)c1C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of (4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is ZMZVHUPRRGZICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S/c1-2-4-14-10(9(12)6-13-14)11(15)8-3-5-18(16,17)7-8/h6,8H,2-5,7H2,1H3.
What are the key properties of (4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone?
(4-chloro-1-propylpyrazol-5-yl)-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 290.77 g/mol, XLogP of 1.56, 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)-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 114641985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).