3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol

C10H15BrN2O3S — CID 114633916

IUPAC3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol
SMILESCCCn1ncc(Br)c1C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C10H15BrN2O3S/c1-2-4-13-9(8(11)6-12-13)10(14)3-5-17(15,16)7-10/h6,14H,2-5,7H2,1H3
InChIKeyGAPCYWQPRAPTQB-UHFFFAOYSA-N
MW323.21 g/mol
LogP1.06
Rot. Bonds3

About 3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol

3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol (PubChem CID 114633916) has the molecular formula C10H15BrN2O3S and a molecular weight of 323.21 g/mol. Its IUPAC name is 3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol
PubChem CID114633916
Molecular FormulaC10H15BrN2O3S
Molecular Weight323.21 g/mol
Exact Mass322.00
IUPAC Name3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol
SMILESCCCn1ncc(Br)c1C1(O)CCS(=O)(=O)C1
InChIInChI=1S/C10H15BrN2O3S/c1-2-4-13-9(8(11)6-12-13)10(14)3-5-17(15,16)7-10/h6,14H,2-5,7H2,1H3
InChIKeyGAPCYWQPRAPTQB-UHFFFAOYSA-N
XLogP1.06
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol
CID 114637699
3-(4-methoxy-1-methylpyrazol-5-yl)-1,1-dioxothiolan-3-ol
CID 114633905
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol
CID 114635932
3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-methylpiperidin-3-ol
CID 114637451
(4-bromo-1-propylpyrazol-5-yl)-(1-methoxycycloheptyl)methanol
CID 114645921
(4-bromo-1-propylpyrazol-5-yl)-(3-methylpyrrolidin-3-yl)methanone
CID 114669204
1-(4-bromo-1-propylpyrazol-5-yl)pentan-1-ol
CID 114635613
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol
CID 114636278
1-(4-bromo-1-propylpyrazol-5-yl)hexan-1-ol
CID 114635714
1-(4-bromo-1-propylpyrazol-5-yl)-N-methyl-1-(1-methylcyclohexyl)methanamine
CID 106830594
(4-bromo-1-propylpyrazol-5-yl)-(1-methoxycyclopentyl)methanamine
CID 114660630
3-(4-chloro-1-propylpyrazol-5-yl)piperidin-3-ol
CID 114633980

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol (CID 114633916) is 3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol is CCCn1ncc(Br)c1C1(O)CCS(=O)(=O)C1.
What is the InChIKey of 3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol?
The InChIKey is GAPCYWQPRAPTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O3S/c1-2-4-13-9(8(11)6-12-13)10(14)3-5-17(15,16)7-10/h6,14H,2-5,7H2,1H3.
What are the key properties of 3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol?
3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol has a molecular weight of 323.21 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-propylpyrazol-5-yl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 114633916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).