(5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone

C17H28N4O3 — CID 136553841

IUPAC(5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone
SMILESCOc1c(C(=O)N2CCCC(N3CCOCC3)CC2)c(C)nn1C
InChIInChI=1S/C17H28N4O3/c1-13-15(17(23-3)19(2)18-13)16(22)21-7-4-5-14(6-8-21)20-9-11-24-12-10-20/h14H,4-12H2,1-3H3
InChIKeyXARJPAQNKDTGOL-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.06
Rot. Bonds3

About (5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone

(5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone (PubChem CID 136553841) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is (5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name(5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone
PubChem CID136553841
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name(5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone
SMILESCOc1c(C(=O)N2CCCC(N3CCOCC3)CC2)c(C)nn1C
InChIInChI=1S/C17H28N4O3/c1-13-15(17(23-3)19(2)18-13)16(22)21-7-4-5-14(6-8-21)20-9-11-24-12-10-20/h14H,4-12H2,1-3H3
InChIKeyXARJPAQNKDTGOL-UHFFFAOYSA-N
XLogP1.06
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone?
The IUPAC name of (5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone (CID 136553841) is (5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone.
What is the SMILES notation for (5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone?
The canonical SMILES for (5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone is COc1c(C(=O)N2CCCC(N3CCOCC3)CC2)c(C)nn1C.
What is the InChIKey of (5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone?
The InChIKey is XARJPAQNKDTGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-13-15(17(23-3)19(2)18-13)16(22)21-7-4-5-14(6-8-21)20-9-11-24-12-10-20/h14H,4-12H2,1-3H3.
What are the key properties of (5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone?
(5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone has a molecular weight of 336.44 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone is sourced from PubChem (CID 136553841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).