(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

C14H18ClN3S — CID 105040457

IUPAC(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESCCn1ncc(Cl)c1C(N)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H18ClN3S/c1-2-18-14(10(15)8-17-18)13(16)12-7-9-5-3-4-6-11(9)19-12/h7-8,13H,2-6,16H2,1H3
InChIKeyLDXBVFYGICNHIW-UHFFFAOYSA-N
MW295.84 g/mol
LogP3.54
Rot. Bonds3

About (4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (PubChem CID 105040457) has the molecular formula C14H18ClN3S and a molecular weight of 295.84 g/mol. Its IUPAC name is (4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
PubChem CID105040457
Molecular FormulaC14H18ClN3S
Molecular Weight295.84 g/mol
Exact Mass295.09
IUPAC Name(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESCCn1ncc(Cl)c1C(N)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H18ClN3S/c1-2-18-14(10(15)8-17-18)13(16)12-7-9-5-3-4-6-11(9)19-12/h7-8,13H,2-6,16H2,1H3
InChIKeyLDXBVFYGICNHIW-UHFFFAOYSA-N
XLogP3.54
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 105054441
N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 105040726
(4-bromo-1-propylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 105041522
N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 105040385
N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine
CID 105046465
(4-chloro-1-propylpyrazol-5-yl)-(2,3-dihydro-1H-inden-5-yl)methanamine
CID 105042598
(3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 107561932
2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 105002870
(4-chloro-1-ethylpyrazol-5-yl)-(3-chlorothiophen-2-yl)methanamine
CID 105040808
(2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 107476054
(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105183129
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 104998335

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (CID 105040457) is (4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is CCn1ncc(Cl)c1C(N)c1cc2c(s1)CCCC2.
What is the InChIKey of (4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The InChIKey is LDXBVFYGICNHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3S/c1-2-18-14(10(15)8-17-18)13(16)12-7-9-5-3-4-6-11(9)19-12/h7-8,13H,2-6,16H2,1H3.
What are the key properties of (4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine has a molecular weight of 295.84 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 105040457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).