[1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol

C15H27N3O — CID 126834158

IUPAC[1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol
SMILESCc1nn(C(C)C)cc1CN1CCCCCC1CO
InChIInChI=1S/C15H27N3O/c1-12(2)18-10-14(13(3)16-18)9-17-8-6-4-5-7-15(17)11-19/h10,12,15,19H,4-9,11H2,1-3H3
InChIKeyPETUCSXUCDKPEI-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.51
Rot. Bonds4

About [1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol

[1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol (PubChem CID 126834158) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is [1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol
PubChem CID126834158
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name[1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol
SMILESCc1nn(C(C)C)cc1CN1CCCCCC1CO
InChIInChI=1S/C15H27N3O/c1-12(2)18-10-14(13(3)16-18)9-17-8-6-4-5-7-15(17)11-19/h10,12,15,19H,4-9,11H2,1-3H3
InChIKeyPETUCSXUCDKPEI-UHFFFAOYSA-N
XLogP2.51
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-2-yl]methanamine
CID 83089134
[(2S)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 103885805
[(2R)-1-[(2-methylphenyl)methyl]piperidin-2-yl]methanol
CID 796363
[1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol
CID 116637472
[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]azepan-2-yl]methanol
CID 116637251
[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-2-yl]methanol
CID 116637274
[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methanol
CID 60685146
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-2-yl]methanol
CID 60685295
1-[1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]ethanamine
CID 120841022
[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol
CID 116637584
[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-2-yl]methanol
CID 47523985
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
CID 116637812

Frequently Asked Questions

What is the IUPAC name of [1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol (CID 126834158) is [1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol is Cc1nn(C(C)C)cc1CN1CCCCCC1CO.
What is the InChIKey of [1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol?
The InChIKey is PETUCSXUCDKPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-12(2)18-10-14(13(3)16-18)9-17-8-6-4-5-7-15(17)11-19/h10,12,15,19H,4-9,11H2,1-3H3.
What are the key properties of [1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol?
[1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol has a molecular weight of 265.40 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]azepan-2-yl]methanol is sourced from PubChem (CID 126834158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).