2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol

C18H25N3O2 — CID 92567238

IUPAC2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
SMILESCOc1ccc(CN2CCCCC[C@@H]2c2ccn(C)n2)cc1O
InChIInChI=1S/C18H25N3O2/c1-20-11-9-15(19-20)16-6-4-3-5-10-21(16)13-14-7-8-18(23-2)17(22)12-14/h7-9,11-12,16,22H,3-6,10,13H2,1-2H3/t16-/m1/s1
InChIKeyDSKOUAAKAHRFDP-MRXNPFEDSA-N
MW315.42 g/mol
LogP3.25
Rot. Bonds4

About 2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol

2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol (PubChem CID 92567238) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
PubChem CID92567238
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
SMILESCOc1ccc(CN2CCCCC[C@@H]2c2ccn(C)n2)cc1O
InChIInChI=1S/C18H25N3O2/c1-20-11-9-15(19-20)16-6-4-3-5-10-21(16)13-14-7-8-18(23-2)17(22)12-14/h7-9,11-12,16,22H,3-6,10,13H2,1-2H3/t16-/m1/s1
InChIKeyDSKOUAAKAHRFDP-MRXNPFEDSA-N
XLogP3.25
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
CID 92567225
1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952899
5-[[2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
CID 110219921
2-methoxy-5-[(2-methylazepan-1-yl)methyl]phenol
CID 82980366
(2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 92567229
1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952888
1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952896
2-methyl-6-[[2-(1-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]quinoline
CID 166296007
4-[[(2R)-2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]methyl]-2-methoxyphenol
CID 92598162
5-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl]-2-methoxyphenol
CID 50809373
2-methoxy-5-[[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 53009641
ethyl (2S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 7446357

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol (CID 92567238) is 2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol is COc1ccc(CN2CCCCC[C@@H]2c2ccn(C)n2)cc1O.
What is the InChIKey of 2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol?
The InChIKey is DSKOUAAKAHRFDP-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-20-11-9-15(19-20)16-6-4-3-5-10-21(16)13-14-7-8-18(23-2)17(22)12-14/h7-9,11-12,16,22H,3-6,10,13H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol?
2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol has a molecular weight of 315.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol is sourced from PubChem (CID 92567238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).