1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine

C17H23N3O — CID 114653289

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
SMILESCCCn1ncc(OC)c1C(NC)C1Cc2ccccc21
InChIInChI=1S/C17H23N3O/c1-4-9-20-17(15(21-3)11-19-20)16(18-2)14-10-12-7-5-6-8-13(12)14/h5-8,11,14,16,18H,4,9-10H2,1-3H3
InChIKeyGLXSULMRLIPBBB-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.90
Rot. Bonds6

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine (PubChem CID 114653289) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
PubChem CID114653289
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
SMILESCCCn1ncc(OC)c1C(NC)C1Cc2ccccc21
InChIInChI=1S/C17H23N3O/c1-4-9-20-17(15(21-3)11-19-20)16(18-2)14-10-12-7-5-6-8-13(12)14/h5-8,11,14,16,18H,4,9-10H2,1-3H3
InChIKeyGLXSULMRLIPBBB-UHFFFAOYSA-N
XLogP2.90
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114647967
1-(4-methoxy-1-propylpyrazol-5-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)methanamine
CID 106444711
[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methyl]hydrazine
CID 105224746
1-(4,4-dimethylcyclohexyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114655317
1-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114659431
1-(4-methoxy-1-propylpyrazol-5-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114659538
1-(2-bicyclo[2.2.1]heptanyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114660349
[2,3-dihydro-1H-inden-2-yl-(1-ethyl-4-methoxypyrazol-5-yl)methyl]hydrazine
CID 105234135
1-(5-chlorofuran-2-yl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 106693264
1-(4-chlorophenyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine
CID 114646357
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 64984224
1-(4-methoxy-1-propylpyrazol-5-yl)-N-methyl-1-(3-methylphenyl)methanamine
CID 114647720

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine (CID 114653289) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine is CCCn1ncc(OC)c1C(NC)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine?
The InChIKey is GLXSULMRLIPBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-4-9-20-17(15(21-3)11-19-20)16(18-2)14-10-12-7-5-6-8-13(12)14/h5-8,11,14,16,18H,4,9-10H2,1-3H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine has a molecular weight of 285.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4-methoxy-1-propylpyrazol-5-yl)-N-methylmethanamine is sourced from PubChem (CID 114653289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).