1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine

C14H14ClN3S — CID 105046623

IUPAC1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
SMILESCNC(c1csc2ccccc12)c1c(Cl)cnn1C
InChIInChI=1S/C14H14ClN3S/c1-16-13(14-11(15)7-17-18(14)2)10-8-19-12-6-4-3-5-9(10)12/h3-8,13,16H,1-2H3
InChIKeyBVJYSFVNPXPESF-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.60
Rot. Bonds3

About 1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine

1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine (PubChem CID 105046623) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
PubChem CID105046623
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
SMILESCNC(c1csc2ccccc12)c1c(Cl)cnn1C
InChIInChI=1S/C14H14ClN3S/c1-16-13(14-11(15)7-17-18(14)2)10-8-19-12-6-4-3-5-9(10)12/h3-8,13,16H,1-2H3
InChIKeyBVJYSFVNPXPESF-UHFFFAOYSA-N
XLogP3.60
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzothiophen-3-yl)-1-(4-chloro-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105042658
1-(1-benzothiophen-3-yl)-N-methyl-1-(3-methyltriazol-4-yl)methanamine
CID 105043669
[1-benzothiophen-3-yl-(4-chloro-1-propylpyrazol-5-yl)methyl]hydrazine
CID 105337177
1-(1-benzothiophen-3-yl)-1-(4-bromo-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 105041383
1-(1-benzothiophen-3-yl)-1-(2-chloro-4,5-dimethylphenyl)-N-methylmethanamine
CID 115483920
1-(1-benzothiophen-3-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
CID 107998605
1-(4-chloro-2-fluorophenyl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 114651089
1-(1-benzothiophen-3-yl)-1-(2-iodophenyl)-N-methylmethanamine
CID 43485769
1-(4-chloro-1-methylpyrazol-5-yl)-1-(3-fluoro-2-pyridinyl)-N-methylmethanamine
CID 114659233
1-(1-benzothiophen-3-yl)-N-methyl-1-(1H-pyrazol-5-yl)methanamine
CID 114994005
1-(1-benzofuran-2-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine
CID 114651275
1-(1-benzothiophen-3-yl)-1-(2,3-dimethylphenyl)-N-methylmethanamine
CID 43485809

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine?
The IUPAC name of 1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine (CID 105046623) is 1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine is CNC(c1csc2ccccc12)c1c(Cl)cnn1C.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine?
The InChIKey is BVJYSFVNPXPESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-16-13(14-11(15)7-17-18(14)2)10-8-19-12-6-4-3-5-9(10)12/h3-8,13,16H,1-2H3.
What are the key properties of 1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine?
1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine has a molecular weight of 291.81 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)-1-(4-chloro-1-methylpyrazol-5-yl)-N-methylmethanamine is sourced from PubChem (CID 105046623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).