3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one

C17H22N4O — CID 138030471

IUPAC3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCCCc3cccnc32)n1
InChIInChI=1S/C17H22N4O/c1-13-12-14(2)21(19-13)11-8-16(22)20-10-4-3-6-15-7-5-9-18-17(15)20/h5,7,9,12H,3-4,6,8,10-11H2,1-2H3
InChIKeyDEYFQFAGZCYZMQ-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.65
Rot. Bonds3

About 3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one

3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one (PubChem CID 138030471) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one
PubChem CID138030471
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one
SMILESCc1cc(C)n(CCC(=O)N2CCCCc3cccnc32)n1
InChIInChI=1S/C17H22N4O/c1-13-12-14(2)21(19-13)11-8-16(22)20-10-4-3-6-15-7-5-9-18-17(15)20/h5,7,9,12H,3-4,6,8,10-11H2,1-2H3
InChIKeyDEYFQFAGZCYZMQ-UHFFFAOYSA-N
XLogP2.65
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one (CID 138030471) is 3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one is Cc1cc(C)n(CCC(=O)N2CCCCc3cccnc32)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one?
The InChIKey is DEYFQFAGZCYZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-12-14(2)21(19-13)11-8-16(22)20-10-4-3-6-15-7-5-9-18-17(15)20/h5,7,9,12H,3-4,6,8,10-11H2,1-2H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one?
3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one has a molecular weight of 298.39 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-1-(5,6,7,8-tetrahydropyrido[2,3-b]azepin-9-yl)propan-1-one is sourced from PubChem (CID 138030471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).