[3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine

C12H21N3O2S — CID 115337795

IUPAC[3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine
SMILESCCn1nc(C)cc1CC1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O2S/c1-3-15-11(6-10(2)14-15)7-12(8-13)4-5-18(16,17)9-12/h6H,3-5,7-9,13H2,1-2H3
InChIKeyBOLKVMDAOSRPFJ-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.52
Rot. Bonds4

About [3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine

[3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine (PubChem CID 115337795) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is [3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine
PubChem CID115337795
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name[3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine
SMILESCCn1nc(C)cc1CC1(CN)CCS(=O)(=O)C1
InChIInChI=1S/C12H21N3O2S/c1-3-15-11(6-10(2)14-15)7-12(8-13)4-5-18(16,17)9-12/h6H,3-5,7-9,13H2,1-2H3
InChIKeyBOLKVMDAOSRPFJ-UHFFFAOYSA-N
XLogP0.52
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[1-(chloromethyl)cyclopentyl]methyl]-1-ethyl-3-methylpyrazole
CID 66034904
N-[[1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66024464
3-[3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
CID 79452321
[3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 66058384
1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]cyclopropane-1-sulfonyl chloride
CID 165496954
[3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]piperidin-3-yl]methanol
CID 66058530
1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 80705915
5-(chloromethyl)-1-ethyl-3-methylpyrazole
CID 50896690
5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole
CID 66049569
N-[[1-(2-aminoethyl)cyclopropyl]methyl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 114758986
1-(1-ethylcyclopentyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 115779670
3-amino-1-[(2-ethyl-5-methylpyrazol-3-yl)methyl]cyclobutan-1-ol
CID 80561107

Frequently Asked Questions

What is the IUPAC name of [3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine?
The IUPAC name of [3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine (CID 115337795) is [3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine.
What is the SMILES notation for [3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine?
The canonical SMILES for [3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine is CCn1nc(C)cc1CC1(CN)CCS(=O)(=O)C1.
What is the InChIKey of [3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine?
The InChIKey is BOLKVMDAOSRPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-15-11(6-10(2)14-15)7-12(8-13)4-5-18(16,17)9-12/h6H,3-5,7-9,13H2,1-2H3.
What are the key properties of [3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine?
[3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine has a molecular weight of 271.39 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-1,1-dioxothiolan-3-yl]methanamine is sourced from PubChem (CID 115337795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).