1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine

C12H21N3O2S — CID 62728955

IUPAC1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
SMILESCCC(N)c1c(C)nn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C12H21N3O2S/c1-4-11(13)12-8(2)14-15(9(12)3)10-5-6-18(16,17)7-10/h10-11H,4-7,13H2,1-3H3
InChIKeyPJLFFODRCMPPGZ-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.27
Rot. Bonds3

About 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine

1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine (PubChem CID 62728955) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
PubChem CID62728955
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
SMILESCCC(N)c1c(C)nn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C12H21N3O2S/c1-4-11(13)12-8(2)14-15(9(12)3)10-5-6-18(16,17)7-10/h10-11H,4-7,13H2,1-3H3
InChIKeyPJLFFODRCMPPGZ-UHFFFAOYSA-N
XLogP1.27
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62730792
1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 64740273
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79219842
1-[3,5-dimethyl-1-(6-oxaspiro[4.5]decan-9-yl)pyrazol-4-yl]propan-1-amine
CID 79910074
N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide
CID 99977007
1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 98116238
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
(1R)-1-[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]propan-1-amine
CID 104941648
ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate
CID 99975776
methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
CID 65296313

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine?
The IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine (CID 62728955) is 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine?
The canonical SMILES for 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine is CCC(N)c1c(C)nn(C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine?
The InChIKey is PJLFFODRCMPPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-11(13)12-8(2)14-15(9(12)3)10-5-6-18(16,17)7-10/h10-11H,4-7,13H2,1-3H3.
What are the key properties of 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine?
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine has a molecular weight of 271.39 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine is sourced from PubChem (CID 62728955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).