1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine

C17H22ClN3 — CID 66395041

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine
SMILESCCc1nn(CC)c(CNCC2Cc3ccccc32)c1Cl
InChIInChI=1S/C17H22ClN3/c1-3-15-17(18)16(21(4-2)20-15)11-19-10-13-9-12-7-5-6-8-14(12)13/h5-8,13,19H,3-4,9-11H2,1-2H3
InChIKeyQENVSTKNUNVZFR-UHFFFAOYSA-N
MW303.84 g/mol
LogP3.55
Rot. Bonds6

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine (PubChem CID 66395041) has the molecular formula C17H22ClN3 and a molecular weight of 303.84 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine
PubChem CID66395041
Molecular FormulaC17H22ClN3
Molecular Weight303.84 g/mol
Exact Mass303.15
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine
SMILESCCc1nn(CC)c(CNCC2Cc3ccccc32)c1Cl
InChIInChI=1S/C17H22ClN3/c1-3-15-17(18)16(21(4-2)20-15)11-19-10-13-9-12-7-5-6-8-14(12)13/h5-8,13,19H,3-4,9-11H2,1-2H3
InChIKeyQENVSTKNUNVZFR-UHFFFAOYSA-N
XLogP3.55
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine (CID 66395041) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine is CCc1nn(CC)c(CNCC2Cc3ccccc32)c1Cl.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine?
The InChIKey is QENVSTKNUNVZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3/c1-3-15-17(18)16(21(4-2)20-15)11-19-10-13-9-12-7-5-6-8-14(12)13/h5-8,13,19H,3-4,9-11H2,1-2H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine has a molecular weight of 303.84 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]methanamine is sourced from PubChem (CID 66395041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).