5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole

C17H21ClN2 — CID 103013891

IUPAC5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole
SMILESCn1nccc1CCC1CCCc2ccccc2C1Cl
InChIInChI=1S/C17H21ClN2/c1-20-15(11-12-19-20)10-9-14-7-4-6-13-5-2-3-8-16(13)17(14)18/h2-3,5,8,11-12,14,17H,4,6-7,9-10H2,1H3
InChIKeyFHCGNHQLGDBDMP-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.29
Rot. Bonds3

About 5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole

5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole (PubChem CID 103013891) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole
PubChem CID103013891
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole
SMILESCn1nccc1CCC1CCCc2ccccc2C1Cl
InChIInChI=1S/C17H21ClN2/c1-20-15(11-12-19-20)10-9-14-7-4-6-13-5-2-3-8-16(13)17(14)18/h2-3,5,8,11-12,14,17H,4,6-7,9-10H2,1H3
InChIKeyFHCGNHQLGDBDMP-UHFFFAOYSA-N
XLogP4.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole with MolForge

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Related Compounds

3-(2-methylpyrazol-3-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-one
CID 103007449
2-(2-methylpyrazol-3-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)ethanamine
CID 103006067
5-[2-(1-bromo-2,3-dihydro-1H-inden-2-yl)ethyl]-1-methylpyrazole
CID 103013921
5-chloro-6-(2-propoxyethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 106455999
N-methyl-2-[2-(2-methylpyrazol-3-yl)ethyl]cyclohexan-1-amine
CID 103004400
1-chloro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 63460579
N-[[2-[2-(2-methylpyrazol-3-yl)ethyl]cycloheptyl]methyl]ethanamine
CID 103020025
[(2-methylpyrazol-3-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methyl]hydrazine
CID 105218791
2-[2-(2-methylpyrazol-3-yl)ethyl]-2,3-dihydroinden-1-one
CID 103004235
4-[2-(2-methylpyrazol-3-yl)ethyl]thiolan-3-amine
CID 103004598
N-[(2-propylpyrazol-3-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 114554855
4-chloro-1-[2-(2-methylpyrazol-3-yl)ethyl]piperidine
CID 103015106

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole?
The IUPAC name of 5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole (CID 103013891) is 5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole.
What is the SMILES notation for 5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole?
The canonical SMILES for 5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole is Cn1nccc1CCC1CCCc2ccccc2C1Cl.
What is the InChIKey of 5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole?
The InChIKey is FHCGNHQLGDBDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-20-15(11-12-19-20)10-9-14-7-4-6-13-5-2-3-8-16(13)17(14)18/h2-3,5,8,11-12,14,17H,4,6-7,9-10H2,1H3.
What are the key properties of 5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole?
5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole has a molecular weight of 288.82 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)ethyl]-1-methylpyrazole is sourced from PubChem (CID 103013891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).