1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol

C12H23N3OS — CID 113261870

IUPAC1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCCn1cc(C(C)NCC(C)(O)CSC)cn1
InChIInChI=1S/C12H23N3OS/c1-5-15-7-11(6-14-15)10(2)13-8-12(3,16)9-17-4/h6-7,10,13,16H,5,8-9H2,1-4H3
InChIKeyRHQSFGAQTCUSRX-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.67
Rot. Bonds7

About 1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol

1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 113261870) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID113261870
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCCn1cc(C(C)NCC(C)(O)CSC)cn1
InChIInChI=1S/C12H23N3OS/c1-5-15-7-11(6-14-15)10(2)13-8-12(3,16)9-17-4/h6-7,10,13,16H,5,8-9H2,1-4H3
InChIKeyRHQSFGAQTCUSRX-UHFFFAOYSA-N
XLogP1.67
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-ethyl-1H-pyrazol-4-yl)thiomorpholine
CID 86775445
3-(1-methyl-1H-pyrazol-4-yl)thiomorpholine
CID 82406951
1-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 103778109
1-(1-ethylpyrazol-4-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 103778117
1-[1-[2-(Trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine
CID 116617968
N-methyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine
CID 116617981
N-ethyl-1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethanamine
CID 116617982
N-[1-[1-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 116617983
1,1,1-Trifluoro-2-methyl-3-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]propan-2-ol
CID 132301299
2-(isopropylthio)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
CID 56918273
1-(4-Ethyl-1h-pyrazol-1-yl)-2-methylpropan-2-ol
CID 68198584
4-(1-Methylsulfanylethyl)-1-propan-2-ylpyrazole
CID 132216078

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of 1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 113261870) is 1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for 1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for 1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol is CCn1cc(C(C)NCC(C)(O)CSC)cn1.
What is the InChIKey of 1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is RHQSFGAQTCUSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-5-15-7-11(6-14-15)10(2)13-8-12(3,16)9-17-4/h6-7,10,13,16H,5,8-9H2,1-4H3.
What are the key properties of 1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol?
1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 257.40 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethylpyrazol-4-yl)ethylamino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 113261870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).