6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine

C15H18ClN3O — CID 19040637

IUPAC6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2c(Cl)ccc(OCn3cccn3)c2CC1
InChIInChI=1S/C15H18ClN3O/c1-18-9-5-12-13(6-10-18)15(4-3-14(12)16)20-11-19-8-2-7-17-19/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyHGRDVXWOXTZPPR-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.60
Rot. Bonds3

About 6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine

6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 19040637) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID19040637
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCN1CCc2c(Cl)ccc(OCn3cccn3)c2CC1
InChIInChI=1S/C15H18ClN3O/c1-18-9-5-12-13(6-10-18)15(4-3-14(12)16)20-11-19-8-2-7-17-19/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyHGRDVXWOXTZPPR-UHFFFAOYSA-N
XLogP2.60
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine (CID 19040637) is 6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine is CN1CCc2c(Cl)ccc(OCn3cccn3)c2CC1.
What is the InChIKey of 6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is HGRDVXWOXTZPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-18-9-5-12-13(6-10-18)15(4-3-14(12)16)20-11-19-8-2-7-17-19/h2-4,7-8H,5-6,9-11H2,1H3.
What are the key properties of 6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine?
6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 291.78 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-9-(pyrazol-1-ylmethoxy)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 19040637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).