2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine

C17H25N3S — CID 105002870

IUPAC2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
SMILESCCn1nc(C)cc1CC(N)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H25N3S/c1-3-20-14(9-12(2)19-20)11-15(18)17-10-13-7-5-4-6-8-16(13)21-17/h9-10,15H,3-8,11,18H2,1-2H3
InChIKeyYLHVDCPCKQWLPB-UHFFFAOYSA-N
MW303.48 g/mol
LogP3.78
Rot. Bonds4

About 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine

2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine (PubChem CID 105002870) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
PubChem CID105002870
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC Name2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
SMILESCCn1nc(C)cc1CC(N)c1cc2c(s1)CCCCC2
InChIInChI=1S/C17H25N3S/c1-3-20-14(9-12(2)19-20)11-15(18)17-10-13-7-5-4-6-8-16(13)21-17/h9-10,15H,3-8,11,18H2,1-2H3
InChIKeyYLHVDCPCKQWLPB-UHFFFAOYSA-N
XLogP3.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105162326
2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 63527268
2-(2,5-dimethylphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 63527279
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 104998335
2-(3,4-dichlorophenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 63528654
2-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 61078811
(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 105040457
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 104999455
2-(3-bromothiophen-2-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 115849224
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(5-methyl-2-pyridinyl)ethanamine
CID 66446523
2-(4-chlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 61079815
1-(3-chlorothiophen-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002800

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine?
The IUPAC name of 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine (CID 105002870) is 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine?
The canonical SMILES for 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine is CCn1nc(C)cc1CC(N)c1cc2c(s1)CCCCC2.
What is the InChIKey of 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine?
The InChIKey is YLHVDCPCKQWLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-3-20-14(9-12(2)19-20)11-15(18)17-10-13-7-5-4-6-8-16(13)21-17/h9-10,15H,3-8,11,18H2,1-2H3.
What are the key properties of 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine?
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine has a molecular weight of 303.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine is sourced from PubChem (CID 105002870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).