[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol

C14H25N3O2S2 — CID 114645201

IUPAC[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol
SMILESCOc1cnn(CCN(C)C)c1C(O)C1SCCSC1C
InChIInChI=1S/C14H25N3O2S2/c1-10-14(21-8-7-20-10)13(18)12-11(19-4)9-15-17(12)6-5-16(2)3/h9-10,13-14,18H,5-8H2,1-4H3
InChIKeyBOJMSKYFVKXEFX-UHFFFAOYSA-N
MW331.51 g/mol
LogP1.72
Rot. Bonds6

About [1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol

[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol (PubChem CID 114645201) has the molecular formula C14H25N3O2S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol.

Molecular Properties

Compound Name[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol
PubChem CID114645201
Molecular FormulaC14H25N3O2S2
Molecular Weight331.51 g/mol
Exact Mass331.14
IUPAC Name[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol
SMILESCOc1cnn(CCN(C)C)c1C(O)C1SCCSC1C
InChIInChI=1S/C14H25N3O2S2/c1-10-14(21-8-7-20-10)13(18)12-11(19-4)9-15-17(12)6-5-16(2)3/h9-10,13-14,18H,5-8H2,1-4H3
InChIKeyBOJMSKYFVKXEFX-UHFFFAOYSA-N
XLogP1.72
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(4-methylcyclohexyl)methanol
CID 114636462
3-bicyclo[3.1.0]hexanyl-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]methanol
CID 115834678
1-(4-methoxy-1-propylpyrazol-5-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114659538
2-[5-[amino-(3-methyl-1,4-dithian-2-yl)methyl]-4-chloropyrazol-1-yl]-N,N-dimethylethanamine
CID 114659518
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-propan-2-yloxyethanol
CID 105127519
2-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-hydroxyacetaldehyde
CID 114636576
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-4-methoxybutan-1-ol
CID 114643797
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3-methoxy-3-methylbutan-1-ol
CID 103027699
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]ethanamine
CID 114646809
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(propylamino)ethanol
CID 114665822
[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-pyrimidin-2-ylmethanol
CID 114643046
4-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]pentan-2-one
CID 114663647

Frequently Asked Questions

What is the IUPAC name of [1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol?
The IUPAC name of [1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol (CID 114645201) is [1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol.
What is the SMILES notation for [1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol?
The canonical SMILES for [1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol is COc1cnn(CCN(C)C)c1C(O)C1SCCSC1C.
What is the InChIKey of [1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol?
The InChIKey is BOJMSKYFVKXEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S2/c1-10-14(21-8-7-20-10)13(18)12-11(19-4)9-15-17(12)6-5-16(2)3/h9-10,13-14,18H,5-8H2,1-4H3.
What are the key properties of [1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol?
[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol has a molecular weight of 331.51 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanol is sourced from PubChem (CID 114645201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).