N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine

C13H24N4O2S — CID 103571747

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine
SMILESCCCn1cc(C(CN)N(C)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C13H24N4O2S/c1-3-5-17-9-11(8-15-17)13(7-14)16(2)12-4-6-20(18,19)10-12/h8-9,12-13H,3-7,10,14H2,1-2H3
InChIKeyXIPGIUYOHYLCAN-UHFFFAOYSA-N
MW300.43 g/mol
LogP0.41
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine

N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine (PubChem CID 103571747) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine
PubChem CID103571747
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine
SMILESCCCn1cc(C(CN)N(C)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C13H24N4O2S/c1-3-5-17-9-11(8-15-17)13(7-14)16(2)12-4-6-20(18,19)10-12/h8-9,12-13H,3-7,10,14H2,1-2H3
InChIKeyXIPGIUYOHYLCAN-UHFFFAOYSA-N
XLogP0.41
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,4-dimethylcyclohexyl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine
CID 103571960
N-(1,1-dioxothiolan-3-yl)-1-(furan-3-yl)-N-methylethane-1,2-diamine
CID 55161654
N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine
CID 43648601
(1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine
CID 115336541
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 43648677
3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
CID 103572836
3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
CID 103572835
N-cyclopentyl-N-(2-methylpropyl)-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine
CID 103571958
N-cyclohexyl-N-methyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 43199868
N-methyl-N-(4-methylpentan-2-yl)-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine
CID 103571806
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-phenylpropane-1,3-diamine
CID 62780382
N-(1,1-dioxothiolan-3-yl)-1-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 43648599

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine (CID 103571747) is N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine is CCCn1cc(C(CN)N(C)C2CCS(=O)(=O)C2)cn1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine?
The InChIKey is XIPGIUYOHYLCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-3-5-17-9-11(8-15-17)13(7-14)16(2)12-4-6-20(18,19)10-12/h8-9,12-13H,3-7,10,14H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine?
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine has a molecular weight of 300.43 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 103571747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).