1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol

C16H28ClN3O — CID 114338910

IUPAC1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol
SMILESCCn1nc(C)c(Cl)c1CN1CCCCCC1CC(C)O
InChIInChI=1S/C16H28ClN3O/c1-4-20-15(16(17)13(3)18-20)11-19-9-7-5-6-8-14(19)10-12(2)21/h12,14,21H,4-11H2,1-3H3
InChIKeyQNKHYZUBAPYYQC-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.38
Rot. Bonds5

About 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol

1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol (PubChem CID 114338910) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol
PubChem CID114338910
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol
SMILESCCn1nc(C)c(Cl)c1CN1CCCCCC1CC(C)O
InChIInChI=1S/C16H28ClN3O/c1-4-20-15(16(17)13(3)18-20)11-19-9-7-5-6-8-14(19)10-12(2)21/h12,14,21H,4-11H2,1-3H3
InChIKeyQNKHYZUBAPYYQC-UHFFFAOYSA-N
XLogP3.38
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol with MolForge

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Related Compounds

1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N'-hydroxypiperidine-2-carboximidamide
CID 77103824
1-[1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]piperidin-2-yl]propan-2-ol
CID 114338154
1-(1-ethylpiperidin-2-yl)propan-2-ol
CID 21153789
1-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propylpiperidine
CID 83062124
2-(2-bromoethyl)-1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]piperidine
CID 80671369
1-[1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-one
CID 79560603
1-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338759
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-cyclohexylbutan-2-ol
CID 115813336
1-[1-[(1-ethylpyrazol-4-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338918
1-[1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-2-yl]propan-2-ol
CID 114338025
ethyl (3S)-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidine-3-carboxylate
CID 115536573
1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]propan-2-ol
CID 114338091

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol (CID 114338910) is 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol is CCn1nc(C)c(Cl)c1CN1CCCCCC1CC(C)O.
What is the InChIKey of 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol?
The InChIKey is QNKHYZUBAPYYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O/c1-4-20-15(16(17)13(3)18-20)11-19-9-7-5-6-8-14(19)10-12(2)21/h12,14,21H,4-11H2,1-3H3.
What are the key properties of 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol?
1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol has a molecular weight of 313.87 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).