1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine

C13H23N3O2S — CID 62730792

IUPAC1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H23N3O2S/c1-4-11(14)7-13-9(2)15-16(10(13)3)12-5-6-19(17,18)8-12/h11-12H,4-8,14H2,1-3H3
InChIKeyYVWJNVLVRWFWHK-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.14
Rot. Bonds4

About 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine

1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine (PubChem CID 62730792) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
PubChem CID62730792
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(C2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C13H23N3O2S/c1-4-11(14)7-13-9(2)15-16(10(13)3)12-5-6-19(17,18)8-12/h11-12H,4-8,14H2,1-3H3
InChIKeyYVWJNVLVRWFWHK-UHFFFAOYSA-N
XLogP1.14
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-cyclopentyl-3,5-dimethylpyrazol-4-yl)butan-2-amine
CID 62730242
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 62728955
methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
CID 65296313
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
1-[1-(3,4-dimethylcyclohexyl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 64738078
2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79219842
ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate
CID 99975776
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]cyclobutanamine
CID 62416706
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
(3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide
CID 125449991
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine (CID 62730792) is 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine is CCC(N)Cc1c(C)nn(C2CCS(=O)(=O)C2)c1C.
What is the InChIKey of 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The InChIKey is YVWJNVLVRWFWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-11(14)7-13-9(2)15-16(10(13)3)12-5-6-19(17,18)8-12/h11-12H,4-8,14H2,1-3H3.
What are the key properties of 1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine?
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine has a molecular weight of 285.41 g/mol, XLogP of 1.14, 4 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]butan-2-amine is sourced from PubChem (CID 62730792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).