1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine

C15H21N3S — CID 56722513

IUPAC1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine
SMILESCC(Cn1cccn1)NCc1csc2c1CCCC2
InChIInChI=1S/C15H21N3S/c1-12(10-18-8-4-7-17-18)16-9-13-11-19-15-6-3-2-5-14(13)15/h4,7-8,11-12,16H,2-3,5-6,9-10H2,1H3
InChIKeyBUKGJYZJUZJKAM-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.00
Rot. Bonds5

About 1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine

1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine (PubChem CID 56722513) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine
PubChem CID56722513
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine
SMILESCC(Cn1cccn1)NCc1csc2c1CCCC2
InChIInChI=1S/C15H21N3S/c1-12(10-18-8-4-7-17-18)16-9-13-11-19-15-6-3-2-5-14(13)15/h4,7-8,11-12,16H,2-3,5-6,9-10H2,1H3
InChIKeyBUKGJYZJUZJKAM-UHFFFAOYSA-N
XLogP3.00
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine?
The IUPAC name of 1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine (CID 56722513) is 1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine.
What is the SMILES notation for 1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine?
The canonical SMILES for 1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine is CC(Cn1cccn1)NCc1csc2c1CCCC2.
What is the InChIKey of 1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine?
The InChIKey is BUKGJYZJUZJKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-12(10-18-8-4-7-17-18)16-9-13-11-19-15-6-3-2-5-14(13)15/h4,7-8,11-12,16H,2-3,5-6,9-10H2,1H3.
What are the key properties of 1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine?
1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine has a molecular weight of 275.42 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazol-1-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propan-2-amine is sourced from PubChem (CID 56722513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).