N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine

C15H20BrN3S — CID 105040385

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2c(s1)CCC2)c1c(Br)cnn1CC
InChIInChI=1S/C15H20BrN3S/c1-3-17-14(15-11(16)9-18-19(15)4-2)13-8-10-6-5-7-12(10)20-13/h8-9,14,17H,3-7H2,1-2H3
InChIKeyPGKWIVNOGZXFPM-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.91
Rot. Bonds5

About N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine

N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine (PubChem CID 105040385) has the molecular formula C15H20BrN3S and a molecular weight of 354.32 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
PubChem CID105040385
Molecular FormulaC15H20BrN3S
Molecular Weight354.32 g/mol
Exact Mass353.06
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2c(s1)CCC2)c1c(Br)cnn1CC
InChIInChI=1S/C15H20BrN3S/c1-3-17-14(15-11(16)9-18-19(15)4-2)13-8-10-6-5-7-12(10)20-13/h8-9,14,17H,3-7H2,1-2H3
InChIKeyPGKWIVNOGZXFPM-UHFFFAOYSA-N
XLogP3.91
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 105040726
N-[(2,5-dibromothiophen-3-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 43493157
(4-bromo-1-propylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 105041522
(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 105040457
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(2,3-dihydro-1H-inden-5-yl)methyl]ethanamine
CID 43491715
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 105039919
(4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
CID 115834814
N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 79722120
N-[(4-chloro-1-methylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine
CID 105046465
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 106764437
N-[5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(2-methylphenyl)methyl]ethanamine
CID 115795104
1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 105040126

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine (CID 105040385) is N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine is CCNC(c1cc2c(s1)CCC2)c1c(Br)cnn1CC.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine?
The InChIKey is PGKWIVNOGZXFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3S/c1-3-17-14(15-11(16)9-18-19(15)4-2)13-8-10-6-5-7-12(10)20-13/h8-9,14,17H,3-7H2,1-2H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine?
N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine has a molecular weight of 354.32 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 105040385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).