(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone

C19H25N3O3 — CID 155990844

IUPAC(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
SMILESCCn1cc(C(=O)N2CCCC(O)(COc3ccccc3)CC2)cn1
InChIInChI=1S/C19H25N3O3/c1-2-22-14-16(13-20-22)18(23)21-11-6-9-19(24,10-12-21)15-25-17-7-4-3-5-8-17/h3-5,7-8,13-14,24H,2,6,9-12,15H2,1H3
InChIKeyWMYYIUAHFHHZHL-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.34
Rot. Bonds5

About (1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone

(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone (PubChem CID 155990844) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
PubChem CID155990844
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
SMILESCCn1cc(C(=O)N2CCCC(O)(COc3ccccc3)CC2)cn1
InChIInChI=1S/C19H25N3O3/c1-2-22-14-16(13-20-22)18(23)21-11-6-9-19(24,10-12-21)15-25-17-7-4-3-5-8-17/h3-5,7-8,13-14,24H,2,6,9-12,15H2,1H3
InChIKeyWMYYIUAHFHHZHL-UHFFFAOYSA-N
XLogP2.34
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The IUPAC name of (1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone (CID 155990844) is (1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone is CCn1cc(C(=O)N2CCCC(O)(COc3ccccc3)CC2)cn1.
What is the InChIKey of (1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The InChIKey is WMYYIUAHFHHZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-2-22-14-16(13-20-22)18(23)21-11-6-9-19(24,10-12-21)15-25-17-7-4-3-5-8-17/h3-5,7-8,13-14,24H,2,6,9-12,15H2,1H3.
What are the key properties of (1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone has a molecular weight of 343.43 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 155990844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).