[(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone

C17H26ClN3O — CID 92566592

IUPAC[(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone
SMILESCn1cc(Cl)c([C@H]2CCCCCN2C(=O)C2CCCCC2)n1
InChIInChI=1S/C17H26ClN3O/c1-20-12-14(18)16(19-20)15-10-6-3-7-11-21(15)17(22)13-8-4-2-5-9-13/h12-13,15H,2-11H2,1H3/t15-/m1/s1
InChIKeyYJLWXXRRVAZIDV-OAHLLOKOSA-N
MW323.87 g/mol
LogP4.10
Rot. Bonds2

About [(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone

[(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone (PubChem CID 92566592) has the molecular formula C17H26ClN3O and a molecular weight of 323.87 g/mol. Its IUPAC name is [(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone
PubChem CID92566592
Molecular FormulaC17H26ClN3O
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC Name[(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone
SMILESCn1cc(Cl)c([C@H]2CCCCCN2C(=O)C2CCCCC2)n1
InChIInChI=1S/C17H26ClN3O/c1-20-12-14(18)16(19-20)15-10-6-3-7-11-21(15)17(22)13-8-4-2-5-9-13/h12-13,15H,2-11H2,1H3/t15-/m1/s1
InChIKeyYJLWXXRRVAZIDV-OAHLLOKOSA-N
XLogP4.10
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 110214471
cyclohexyl-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]methanone
CID 92566960
[(2S)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 92566601
(4-chloro-1-methylpyrazol-3-yl)-[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methanone
CID 110214496
[(2S)-2-[1-methyl-4-(3-methyl-1,2-oxazol-5-yl)pyrazol-3-yl]pyrrolidin-1-yl]-(1-propan-2-ylpiperidin-4-yl)methanone
CID 92554313
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
cyclohexyl-[2-(3-methyl-1,2-oxazol-5-yl)azepan-1-yl]methanone
CID 56920108
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
(4-chloro-1-methylpyrazol-3-yl)-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 93064619
2,2-dimethyl-1-[(2R)-2-(1-methylpyrazol-4-yl)azepan-1-yl]propan-1-one
CID 92551768
cyclohexyl-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 94002505
cyclohexyl-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 53017114

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone?
The IUPAC name of [(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone (CID 92566592) is [(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone?
The canonical SMILES for [(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone is Cn1cc(Cl)c([C@H]2CCCCCN2C(=O)C2CCCCC2)n1.
What is the InChIKey of [(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone?
The InChIKey is YJLWXXRRVAZIDV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26ClN3O/c1-20-12-14(18)16(19-20)15-10-6-3-7-11-21(15)17(22)13-8-4-2-5-9-13/h12-13,15H,2-11H2,1H3/t15-/m1/s1.
What are the key properties of [(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone?
[(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone has a molecular weight of 323.87 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-chloro-1-methylpyrazol-3-yl)azepan-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 92566592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).