1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine

C15H21N3OS — CID 105186404

IUPAC1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
SMILESCNC(c1c(OC)cnn1C)C1CCCc2sccc21
InChIInChI=1S/C15H21N3OS/c1-16-14(15-12(19-3)9-17-18(15)2)11-5-4-6-13-10(11)7-8-20-13/h7-9,11,14,16H,4-6H2,1-3H3
InChIKeyKVTZBEVPUKAVEN-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.87
Rot. Bonds4

About 1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine

1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine (PubChem CID 105186404) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine.

Molecular Properties

Compound Name1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
PubChem CID105186404
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
SMILESCNC(c1c(OC)cnn1C)C1CCCc2sccc21
InChIInChI=1S/C15H21N3OS/c1-16-14(15-12(19-3)9-17-18(15)2)11-5-4-6-13-10(11)7-8-20-13/h7-9,11,14,16H,4-6H2,1-3H3
InChIKeyKVTZBEVPUKAVEN-UHFFFAOYSA-N
XLogP2.87
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxy-1-propylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105187091
N-methyl-1-(1-methylpyrazol-3-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 103134698
N-methyl-1-(3-propyltriazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105182311
N-methyl-2-(1-methylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105114281
1-(3,4-difluorophenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105145687
(2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanol
CID 105078447
1-(4,4-difluorocyclohexyl)-1-(4-methoxy-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 105186369
1-(3-bromofuran-2-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105150702
1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(3-methyloxolan-2-yl)methanamine
CID 105047047
1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(2-phenylcyclopropyl)methanamine
CID 105047333
N-[(4-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methyl]ethanamine
CID 105095566
N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-yl)ethanamine
CID 123902681

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
The IUPAC name of 1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine (CID 105186404) is 1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine.
What is the SMILES notation for 1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
The canonical SMILES for 1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine is CNC(c1c(OC)cnn1C)C1CCCc2sccc21.
What is the InChIKey of 1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
The InChIKey is KVTZBEVPUKAVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-16-14(15-12(19-3)9-17-18(15)2)11-5-4-6-13-10(11)7-8-20-13/h7-9,11,14,16H,4-6H2,1-3H3.
What are the key properties of 1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine?
1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine has a molecular weight of 291.42 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1-methylpyrazol-5-yl)-N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine is sourced from PubChem (CID 105186404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).