(4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol

C15H27N3O — CID 164631695

IUPAC(4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol
SMILESCc1nn(C)c(C)c1CN1CC[C@H](O)CC(C)(C)C1
InChIInChI=1S/C15H27N3O/c1-11-14(12(2)17(5)16-11)9-18-7-6-13(19)8-15(3,4)10-18/h13,19H,6-10H2,1-5H3/t13-/m0/s1
InChIKeyISRVLXQIOQIVLZ-ZDUSSCGKSA-N
MW265.40 g/mol
LogP2.02
Rot. Bonds2

About (4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol

(4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol (PubChem CID 164631695) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is (4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol.

Molecular Properties

Compound Name(4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol
PubChem CID164631695
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name(4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol
SMILESCc1nn(C)c(C)c1CN1CC[C@H](O)CC(C)(C)C1
InChIInChI=1S/C15H27N3O/c1-11-14(12(2)17(5)16-11)9-18-7-6-13(19)8-15(3,4)10-18/h13,19H,6-10H2,1-5H3/t13-/m0/s1
InChIKeyISRVLXQIOQIVLZ-ZDUSSCGKSA-N
XLogP2.02
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.02
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-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol?
The IUPAC name of (4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol (CID 164631695) is (4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol.
What is the SMILES notation for (4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol?
The canonical SMILES for (4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol is Cc1nn(C)c(C)c1CN1CC[C@H](O)CC(C)(C)C1.
What is the InChIKey of (4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol?
The InChIKey is ISRVLXQIOQIVLZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27N3O/c1-11-14(12(2)17(5)16-11)9-18-7-6-13(19)8-15(3,4)10-18/h13,19H,6-10H2,1-5H3/t13-/m0/s1.
What are the key properties of (4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol?
(4R)-6,6-dimethyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol has a molecular weight of 265.40 g/mol, XLogP of 2.02, 2 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-[(1,3,5-trimethylpyrazol-4-yl)methyl]azepan-4-ol is sourced from PubChem (CID 164631695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).