[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

C15H20ClN3OS — CID 105054441

IUPAC[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESCOCCn1ncc(Cl)c1C(N)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H20ClN3OS/c1-20-7-6-19-15(11(16)9-18-19)14(17)13-8-10-4-2-3-5-12(10)21-13/h8-9,14H,2-7,17H2,1H3
InChIKeyPDMHXOMQRIGCSV-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.17
Rot. Bonds5

About [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (PubChem CID 105054441) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
PubChem CID105054441
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESCOCCn1ncc(Cl)c1C(N)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H20ClN3OS/c1-20-7-6-19-15(11(16)9-18-19)14(17)13-8-10-4-2-3-5-12(10)21-13/h8-9,14H,2-7,17H2,1H3
InChIKeyPDMHXOMQRIGCSV-UHFFFAOYSA-N
XLogP3.17
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 105040457
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methylthiophen-2-yl)methanamine
CID 105054688
(4-bromo-1-propylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 105041522
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3,5-dibromophenyl)methanamine
CID 107977808
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115815107
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,6-dichlorophenyl)methanamine
CID 105054471
N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 105040726
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-ethylphenyl)methanamine
CID 114646633
(3-bromo-5-methylphenyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanamine
CID 105054566
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(3-chloro-5-methylphenyl)methanamine
CID 105054719
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(thiadiazol-4-yl)methanamine
CID 105189953
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanamine
CID 114658538

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The IUPAC name of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (CID 105054441) is [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is COCCn1ncc(Cl)c1C(N)c1cc2c(s1)CCCC2.
What is the InChIKey of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The InChIKey is PDMHXOMQRIGCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS/c1-20-7-6-19-15(11(16)9-18-19)14(17)13-8-10-4-2-3-5-12(10)21-13/h8-9,14H,2-7,17H2,1H3.
What are the key properties of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine has a molecular weight of 325.87 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 105054441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).