1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine

C15H15ClFN3S — CID 105183250

IUPAC1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
SMILESCCn1ncc(Cl)c1C(NC)c1cc2cc(F)ccc2s1
InChIInChI=1S/C15H15ClFN3S/c1-3-20-15(11(16)8-19-20)14(18-2)13-7-9-6-10(17)4-5-12(9)21-13/h4-8,14,18H,3H2,1-2H3
InChIKeyUGSCWOMIQAIUSE-UHFFFAOYSA-N
MW323.82 g/mol
LogP4.22
Rot. Bonds4

About 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine

1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine (PubChem CID 105183250) has the molecular formula C15H15ClFN3S and a molecular weight of 323.82 g/mol. Its IUPAC name is 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
PubChem CID105183250
Molecular FormulaC15H15ClFN3S
Molecular Weight323.82 g/mol
Exact Mass323.07
IUPAC Name1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine
SMILESCCn1ncc(Cl)c1C(NC)c1cc2cc(F)ccc2s1
InChIInChI=1S/C15H15ClFN3S/c1-3-20-15(11(16)8-19-20)14(18-2)13-7-9-6-10(17)4-5-12(9)21-13/h4-8,14,18H,3H2,1-2H3
InChIKeyUGSCWOMIQAIUSE-UHFFFAOYSA-N
XLogP4.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine (CID 105183250) is 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine is CCn1ncc(Cl)c1C(NC)c1cc2cc(F)ccc2s1.
What is the InChIKey of 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine?
The InChIKey is UGSCWOMIQAIUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3S/c1-3-20-15(11(16)8-19-20)14(18-2)13-7-9-6-10(17)4-5-12(9)21-13/h4-8,14,18H,3H2,1-2H3.
What are the key properties of 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine?
1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine has a molecular weight of 323.82 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-ethylpyrazol-5-yl)-1-(5-fluoro-1-benzothiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 105183250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).