5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid

C11H15ClN2O4S — CID 43145623

IUPAC5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid
SMILESCCCc1nn(C2CCS(=O)(=O)C2)c(Cl)c1C(=O)O
InChIInChI=1S/C11H15ClN2O4S/c1-2-3-8-9(11(15)16)10(12)14(13-8)7-4-5-19(17,18)6-7/h7H,2-6H2,1H3,(H,15,16)
InChIKeyBHUKTTYPBYPHGI-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.55
Rot. Bonds4

About 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid

5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid (PubChem CID 43145623) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid
PubChem CID43145623
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid
SMILESCCCc1nn(C2CCS(=O)(=O)C2)c(Cl)c1C(=O)O
InChIInChI=1S/C11H15ClN2O4S/c1-2-3-8-9(11(15)16)10(12)14(13-8)7-4-5-19(17,18)6-7/h7H,2-6H2,1H3,(H,15,16)
InChIKeyBHUKTTYPBYPHGI-UHFFFAOYSA-N
XLogP1.55
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430847
1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid
CID 43094999
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
5-chloro-N-[(3-chloro-2-pyridinyl)methyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylpyrazole-4-carboxamide
CID 166371703
3-[5-chloro-4-(chloromethyl)-3-(methoxymethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 55062497
2-(1,1-dioxothiolan-3-yl)-5-(2-methoxyethyl)-4-propylpyrazol-3-amine
CID 79406032
methyl 1-(1,1-dioxothiolan-3-yl)-5-propyltriazole-4-carboxylate
CID 103113559
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
3-[5-chloro-4-methyl-3-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
CID 66021959
5-chloro-1-cyclohexyl-3-methylpyrazole-4-carboxylic acid
CID 55032261
5-chloro-1-cycloheptyl-3-methylpyrazole-4-carboxylic acid
CID 61273239
3-tert-butyl-5-chloro-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbonitrile
CID 63788772

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid (CID 43145623) is 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid is CCCc1nn(C2CCS(=O)(=O)C2)c(Cl)c1C(=O)O.
What is the InChIKey of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid?
The InChIKey is BHUKTTYPBYPHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-2-3-8-9(11(15)16)10(12)14(13-8)7-4-5-19(17,18)6-7/h7H,2-6H2,1H3,(H,15,16).
What are the key properties of 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid?
5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid has a molecular weight of 306.77 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(1,1-dioxothiolan-3-yl)-3-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 43145623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).