cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone

C17H27N3O — CID 92566960

IUPACcyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
SMILESCn1cc([C@H]2CCCCCN2C(=O)C2CCCCC2)cn1
InChIInChI=1S/C17H27N3O/c1-19-13-15(12-18-19)16-10-6-3-7-11-20(16)17(21)14-8-4-2-5-9-14/h12-14,16H,2-11H2,1H3/t16-/m1/s1
InChIKeyHQDZYGHKEKCWOB-MRXNPFEDSA-N
MW289.42 g/mol
LogP3.44
Rot. Bonds2

About cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone

cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone (PubChem CID 92566960) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
PubChem CID92566960
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Namecyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
SMILESCn1cc([C@H]2CCCCCN2C(=O)C2CCCCC2)cn1
InChIInChI=1S/C17H27N3O/c1-19-13-15(12-18-19)16-10-6-3-7-11-20(16)17(21)14-8-4-2-5-9-14/h12-14,16H,2-11H2,1H3/t16-/m1/s1
InChIKeyHQDZYGHKEKCWOB-MRXNPFEDSA-N
XLogP3.44
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]propan-1-one
CID 92551768
[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119877995
(3-aminocyclopentyl)-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 119877945
[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]methanone
CID 100843589
[2-(1-methylpyrazol-4-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 126855023
2-[(2S)-1-acetylpiperidin-2-yl]-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95348858
[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 95337233
(4S)-1-(cyclopropylmethyl)-4-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95336852
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
[(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone
CID 92566592
(2-chloro-4-pyridinyl)-[2-(1-methylpyrazol-4-yl)piperidin-1-yl]methanone
CID 154803735
3,3-dicyclopropyl-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-1-one
CID 95348351

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The IUPAC name of cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone (CID 92566960) is cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone is Cn1cc([C@H]2CCCCCN2C(=O)C2CCCCC2)cn1.
What is the InChIKey of cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
The InChIKey is HQDZYGHKEKCWOB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H27N3O/c1-19-13-15(12-18-19)16-10-6-3-7-11-20(16)17(21)14-8-4-2-5-9-14/h12-14,16H,2-11H2,1H3/t16-/m1/s1.
What are the key properties of cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone?
cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone has a molecular weight of 289.42 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone is sourced from PubChem (CID 92566960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).