2-(4-chloro-1-ethylpyrazol-5-yl)azepane

C11H18ClN3 — CID 114663189

IUPAC2-(4-chloro-1-ethylpyrazol-5-yl)azepane
SMILESCCn1ncc(Cl)c1C1CCCCCN1
InChIInChI=1S/C11H18ClN3/c1-2-15-11(9(12)8-14-15)10-6-4-3-5-7-13-10/h8,10,13H,2-7H2,1H3
InChIKeyIXPDROCDNNADQT-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.76
Rot. Bonds2

About 2-(4-chloro-1-ethylpyrazol-5-yl)azepane

2-(4-chloro-1-ethylpyrazol-5-yl)azepane (PubChem CID 114663189) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is 2-(4-chloro-1-ethylpyrazol-5-yl)azepane.

Molecular Properties

Compound Name2-(4-chloro-1-ethylpyrazol-5-yl)azepane
PubChem CID114663189
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC Name2-(4-chloro-1-ethylpyrazol-5-yl)azepane
SMILESCCn1ncc(Cl)c1C1CCCCCN1
InChIInChI=1S/C11H18ClN3/c1-2-15-11(9(12)8-14-15)10-6-4-3-5-7-13-10/h8,10,13H,2-7H2,1H3
InChIKeyIXPDROCDNNADQT-UHFFFAOYSA-N
XLogP2.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-5-piperidin-2-ylpyrazol-1-yl)-N,N-dimethylethanamine
CID 114663137
4-bromo-1-ethyl-5-pyrrolidin-2-ylpyrazole
CID 114663184
(2R)-2-(2-ethyl-1,2,4-triazol-3-yl)piperidine
CID 94552945
N-[[2-(4-chloro-1-ethylpyrazol-5-yl)cycloheptyl]methyl]cyclopropanamine
CID 114667373
N-[[2-(4-chloro-1-ethylpyrazol-5-yl)cyclohexyl]methyl]cyclopropanamine
CID 114667254
3-(4-chloro-1-ethylpyrazol-5-yl)cyclohexan-1-amine
CID 114663810
2-(4-methoxy-1-methylpyrazol-5-yl)piperidine
CID 114663133
1-(4-chloro-1-ethylpyrazol-5-yl)-2-cyclohexylethane-1,2-diol
CID 103459014
azepan-2-yl-(2-ethylpyrazol-3-yl)methanol
CID 114556898
2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane
CID 114657333
2-(1,5-dimethylpyrazol-4-yl)azepane
CID 81147325
2-(3-chloro-4-pyridinyl)azepane
CID 4542495

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-ethylpyrazol-5-yl)azepane?
The IUPAC name of 2-(4-chloro-1-ethylpyrazol-5-yl)azepane (CID 114663189) is 2-(4-chloro-1-ethylpyrazol-5-yl)azepane.
What is the SMILES notation for 2-(4-chloro-1-ethylpyrazol-5-yl)azepane?
The canonical SMILES for 2-(4-chloro-1-ethylpyrazol-5-yl)azepane is CCn1ncc(Cl)c1C1CCCCCN1.
What is the InChIKey of 2-(4-chloro-1-ethylpyrazol-5-yl)azepane?
The InChIKey is IXPDROCDNNADQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-2-15-11(9(12)8-14-15)10-6-4-3-5-7-13-10/h8,10,13H,2-7H2,1H3.
What are the key properties of 2-(4-chloro-1-ethylpyrazol-5-yl)azepane?
2-(4-chloro-1-ethylpyrazol-5-yl)azepane has a molecular weight of 227.74 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-ethylpyrazol-5-yl)azepane is sourced from PubChem (CID 114663189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).