1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol

C17H27N3OS — CID 43818259

IUPAC1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol
SMILESCCn1nc(C)c(CN(Cc2sccc2C)CC(C)O)c1C
InChIInChI=1S/C17H27N3OS/c1-6-20-15(5)16(14(4)18-20)10-19(9-13(3)21)11-17-12(2)7-8-22-17/h7-8,13,21H,6,9-11H2,1-5H3
InChIKeyDPFBPJBFJISWGP-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.27
Rot. Bonds7

About 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol

1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol (PubChem CID 43818259) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol
PubChem CID43818259
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol
SMILESCCn1nc(C)c(CN(Cc2sccc2C)CC(C)O)c1C
InChIInChI=1S/C17H27N3OS/c1-6-20-15(5)16(14(4)18-20)10-19(9-13(3)21)11-17-12(2)7-8-22-17/h7-8,13,21H,6,9-11H2,1-5H3
InChIKeyDPFBPJBFJISWGP-UHFFFAOYSA-N
XLogP3.27
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol?
The IUPAC name of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol (CID 43818259) is 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol.
What is the SMILES notation for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol?
The canonical SMILES for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol is CCn1nc(C)c(CN(Cc2sccc2C)CC(C)O)c1C.
What is the InChIKey of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol?
The InChIKey is DPFBPJBFJISWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-6-20-15(5)16(14(4)18-20)10-19(9-13(3)21)11-17-12(2)7-8-22-17/h7-8,13,21H,6,9-11H2,1-5H3.
What are the key properties of 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol?
1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol has a molecular weight of 321.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl-[(3-methylthiophen-2-yl)methyl]amino]propan-2-ol is sourced from PubChem (CID 43818259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).