4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane

C13H22ClN3O — CID 114217691

IUPAC4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane
SMILESCCC1CN(Cc2c(C)nn(C)c2Cl)CCCO1
InChIInChI=1S/C13H22ClN3O/c1-4-11-8-17(6-5-7-18-11)9-12-10(2)15-16(3)13(12)14/h11H,4-9H2,1-3H3
InChIKeyIWNUGOXAMOUYMX-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.38
Rot. Bonds3

About 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane

4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane (PubChem CID 114217691) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane.

Molecular Properties

Compound Name4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane
PubChem CID114217691
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane
SMILESCCC1CN(Cc2c(C)nn(C)c2Cl)CCCO1
InChIInChI=1S/C13H22ClN3O/c1-4-11-8-17(6-5-7-18-11)9-12-10(2)15-16(3)13(12)14/h11H,4-9H2,1-3H3
InChIKeyIWNUGOXAMOUYMX-UHFFFAOYSA-N
XLogP2.38
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 95287197
5-chloro-4-[(3-ethylpyrrolidin-1-yl)methyl]-1,3-dimethylpyrazole
CID 115688533
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1-methylpiperazine
CID 63609341
5-chloro-1,3-dimethyl-4-[(3-methylpyrrolidin-1-yl)methyl]pyrazole
CID 61224422
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methyl-1,4-diazepane
CID 54918224
2-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]ethanol
CID 62356478
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 54920320
4-chloro-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methylpiperidine
CID 114682232
[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]morpholin-2-yl]methanamine
CID 114393446
4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-2-(chloromethyl)morpholine
CID 81209692
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethylmorpholine
CID 60795842
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperazine
CID 43162347

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane?
The IUPAC name of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane (CID 114217691) is 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane.
What is the SMILES notation for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane?
The canonical SMILES for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane is CCC1CN(Cc2c(C)nn(C)c2Cl)CCCO1.
What is the InChIKey of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane?
The InChIKey is IWNUGOXAMOUYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-4-11-8-17(6-5-7-18-11)9-12-10(2)15-16(3)13(12)14/h11H,4-9H2,1-3H3.
What are the key properties of 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane?
4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane has a molecular weight of 271.79 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-ethyl-1,4-oxazepane is sourced from PubChem (CID 114217691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).