[3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine

C17H21N3S — CID 82699302

IUPAC[3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
SMILESCCc1cc(CC)n(Cc2c(CN)sc3ccccc23)n1
InChIInChI=1S/C17H21N3S/c1-3-12-9-13(4-2)20(19-12)11-15-14-7-5-6-8-16(14)21-17(15)10-18/h5-9H,3-4,10-11,18H2,1-2H3
InChIKeyFYQXTMXWKITMIC-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.73
Rot. Bonds5

About [3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine

[3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 82699302) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is [3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
PubChem CID82699302
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name[3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
SMILESCCc1cc(CC)n(Cc2c(CN)sc3ccccc23)n1
InChIInChI=1S/C17H21N3S/c1-3-12-9-13(4-2)20(19-12)11-15-14-7-5-6-8-16(14)21-17(15)10-18/h5-9H,3-4,10-11,18H2,1-2H3
InChIKeyFYQXTMXWKITMIC-UHFFFAOYSA-N
XLogP3.73
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(3,5-dimethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 62447588
[3-[(4-methylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 62447807
[3-(piperidin-1-ylmethyl)-1-benzothiophen-2-yl]methanamine
CID 62425059
[3-[(3,5-diethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 82691975
N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethylbutan-1-amine
CID 62424421
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372
N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-benzothiophen-2-yl]methyl]ethanamine
CID 62448088
N-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N-ethyl-2-methylprop-2-en-1-amine
CID 62418991
1-[[2-(aminomethyl)-1-benzothiophen-3-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 62434463
[4-[(3,5-diethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methanamine
CID 82695382
4-[(3,5-diethylpyrazol-1-yl)methyl]aniline
CID 82692087
[3-[(2,3,5-trimethylpiperidin-1-yl)methyl]-1-benzothiophen-2-yl]methanamine
CID 114597100

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine (CID 82699302) is [3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine is CCc1cc(CC)n(Cc2c(CN)sc3ccccc23)n1.
What is the InChIKey of [3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is FYQXTMXWKITMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-3-12-9-13(4-2)20(19-12)11-15-14-7-5-6-8-16(14)21-17(15)10-18/h5-9H,3-4,10-11,18H2,1-2H3.
What are the key properties of [3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine?
[3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 299.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-diethylpyrazol-1-yl)methyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 82699302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).