[3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone

C15H23N3O2 — CID 138056597

IUPAC[3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCCCC(C2CCOCC2)C1
InChIInChI=1S/C15H23N3O2/c19-15(14-9-16-17-10-14)18-6-2-1-3-13(11-18)12-4-7-20-8-5-12/h9-10,12-13H,1-8,11H2,(H,16,17)
InChIKeyJKDDTHDWCLJKAC-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.08
Rot. Bonds2

About [3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone

[3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 138056597) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is [3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone
PubChem CID138056597
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name[3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1CCCCC(C2CCOCC2)C1
InChIInChI=1S/C15H23N3O2/c19-15(14-9-16-17-10-14)18-6-2-1-3-13(11-18)12-4-7-20-8-5-12/h9-10,12-13H,1-8,11H2,(H,16,17)
InChIKeyJKDDTHDWCLJKAC-UHFFFAOYSA-N
XLogP2.08
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-morpholin-4-ylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 63174828
azetidin-1-yl(1H-pyrazol-4-yl)methanone
CID 130157927
(4-chloropiperidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 63390634
[3-(dimethylamino)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63616448
[3-(bromomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80660595
[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
CID 81210941
(3-phenylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 62069692
[2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63395147
1H-pyrazol-4-yl-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 54877453
[(2R)-2-[[cyclopropylmethyl(methyl)amino]methyl]morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
CID 129334520
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(1H-pyrazol-4-yl)methanone
CID 164688862
1-(1H-pyrazole-4-carbonyl)piperidine-2-carboxylic acid
CID 43565596

Frequently Asked Questions

What is the IUPAC name of [3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone (CID 138056597) is [3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1CCCCC(C2CCOCC2)C1.
What is the InChIKey of [3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is JKDDTHDWCLJKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c19-15(14-9-16-17-10-14)18-6-2-1-3-13(11-18)12-4-7-20-8-5-12/h9-10,12-13H,1-8,11H2,(H,16,17).
What are the key properties of [3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone?
[3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 277.37 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxan-4-yl)azepan-1-yl]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 138056597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).