(4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol

C14H25N3O — CID 164632139

IUPAC(4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol
SMILESCc1ccnn1CCN1CC[C@H](O)CC(C)(C)C1
InChIInChI=1S/C14H25N3O/c1-12-4-6-15-17(12)9-8-16-7-5-13(18)10-14(2,3)11-16/h4,6,13,18H,5,7-11H2,1-3H3/t13-/m0/s1
InChIKeyWCXNUSDZAOPYJS-ZDUSSCGKSA-N
MW251.37 g/mol
LogP1.67
Rot. Bonds3

About (4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol

(4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol (PubChem CID 164632139) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is (4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol.

Molecular Properties

Compound Name(4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol
PubChem CID164632139
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC Name(4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol
SMILESCc1ccnn1CCN1CC[C@H](O)CC(C)(C)C1
InChIInChI=1S/C14H25N3O/c1-12-4-6-15-17(12)9-8-16-7-5-13(18)10-14(2,3)11-16/h4,6,13,18H,5,7-11H2,1-3H3/t13-/m0/s1
InChIKeyWCXNUSDZAOPYJS-ZDUSSCGKSA-N
XLogP1.67
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol?
The IUPAC name of (4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol (CID 164632139) is (4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol.
What is the SMILES notation for (4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol?
The canonical SMILES for (4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol is Cc1ccnn1CCN1CC[C@H](O)CC(C)(C)C1.
What is the InChIKey of (4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol?
The InChIKey is WCXNUSDZAOPYJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H25N3O/c1-12-4-6-15-17(12)9-8-16-7-5-13(18)10-14(2,3)11-16/h4,6,13,18H,5,7-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol?
(4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol has a molecular weight of 251.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6,6-dimethyl-1-[2-(5-methylpyrazol-1-yl)ethyl]azepan-4-ol is sourced from PubChem (CID 164632139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).