3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine

C16H21N3O — CID 103314416

IUPAC3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCCCn1cc(OC2CCc3ccccc3NC2)cn1
InChIInChI=1S/C16H21N3O/c1-2-9-19-12-15(11-18-19)20-14-8-7-13-5-3-4-6-16(13)17-10-14/h3-6,11-12,14,17H,2,7-10H2,1H3
InChIKeyVNXHHCVJWMSMAA-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.10
Rot. Bonds4

About 3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine

3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314416) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314416
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESCCCn1cc(OC2CCc3ccccc3NC2)cn1
InChIInChI=1S/C16H21N3O/c1-2-9-19-12-15(11-18-19)20-14-8-7-13-5-3-4-6-16(13)17-10-14/h3-6,11-12,14,17H,2,7-10H2,1H3
InChIKeyVNXHHCVJWMSMAA-UHFFFAOYSA-N
XLogP3.10
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-methoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 124637397
3-(3-ethylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314321
3-(3-ethoxyphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314356
3-(4-fluoro-3-methylphenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314398
4-(azetidin-3-yloxy)-1-(2-phenylethyl)pyrazole
CID 164885760
1-ethyl-4-[(3S)-pyrrolidin-3-yl]oxypyrazole
CID 104939864
3-(3-bromo-4-fluorophenoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314408
3-(2,2-difluoroethoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314400
3-(1-ethoxypropan-2-yloxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103490774
4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-1-propylpyrazole
CID 116805130
[(1S,14R)-17-propan-2-yl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-(1-propylpyrazol-4-yl)methanone
CID 110071885
3-(3-methylbut-3-enoxy)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314419

Frequently Asked Questions

What is the IUPAC name of 3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314416) is 3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine is CCCn1cc(OC2CCc3ccccc3NC2)cn1.
What is the InChIKey of 3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is VNXHHCVJWMSMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-2-9-19-12-15(11-18-19)20-14-8-7-13-5-3-4-6-16(13)17-10-14/h3-6,11-12,14,17H,2,7-10H2,1H3.
What are the key properties of 3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 271.36 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propylpyrazol-4-yl)oxy-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).