1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine

C12H22N4S — CID 83089582

IUPAC1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
SMILESCc1nn(C)cc1C(CN)N(C)C1CCSC1
InChIInChI=1S/C12H22N4S/c1-9-11(7-15(2)14-9)12(6-13)16(3)10-4-5-17-8-10/h7,10,12H,4-6,8,13H2,1-3H3
InChIKeyATDQISODPMZFNK-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.17
Rot. Bonds4

About 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine

1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine (PubChem CID 83089582) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
PubChem CID83089582
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
SMILESCc1nn(C)cc1C(CN)N(C)C1CCSC1
InChIInChI=1S/C12H22N4S/c1-9-11(7-15(2)14-9)12(6-13)16(3)10-4-5-17-8-10/h7,10,12H,4-6,8,13H2,1-3H3
InChIKeyATDQISODPMZFNK-UHFFFAOYSA-N
XLogP1.17
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 72043819
1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 83089188
N-(2,2-difluoroethyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine
CID 83089687
2-(1,3-Dimethylpyrazol-4-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 83090523
1-(1,3-dimethylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 113260346
N-(2,2-difluoroethyl)-1-(1,5-dimethylpyrazol-4-yl)ethane-1,2-diamine
CID 115406237
(2S)-1-[2-[2-(2-fluoro-2-methylpropyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]ethylsulfanyl]propan-2-amine
CID 144237660
N'-ethyl-N'-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]ethane-1,2-diamine
CID 66657948
N'-ethyl-N'-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]ethane-1,2-diamine
CID 66658470
N-[(4-ethyl-1-methylpyrazol-5-yl)methyl]cyclopropanamine
CID 68071710
4-Ethyl-1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazole
CID 68071919
4-Ethyl-1-methyl-3-(2-propylsulfanylethyl)pyrazole
CID 68238228

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine (CID 83089582) is 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine is Cc1nn(C)cc1C(CN)N(C)C1CCSC1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The InChIKey is ATDQISODPMZFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-9-11(7-15(2)14-9)12(6-13)16(3)10-4-5-17-8-10/h7,10,12H,4-6,8,13H2,1-3H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine has a molecular weight of 254.40 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 83089582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).