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

C13H22ClN3 — CID 114657333

IUPAC2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane
SMILESCCn1ncc(Cl)c1C1(CC)CCCCCN1
InChIInChI=1S/C13H22ClN3/c1-3-13(8-6-5-7-9-15-13)12-11(14)10-16-17(12)4-2/h10,15H,3-9H2,1-2H3
InChIKeyDVCUYDOQGQCKGY-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.33
Rot. Bonds3

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

2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane (PubChem CID 114657333) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane.

Molecular Properties

Compound Name2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane
PubChem CID114657333
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane
SMILESCCn1ncc(Cl)c1C1(CC)CCCCCN1
InChIInChI=1S/C13H22ClN3/c1-3-13(8-6-5-7-9-15-13)12-11(14)10-16-17(12)4-2/h10,15H,3-9H2,1-2H3
InChIKeyDVCUYDOQGQCKGY-UHFFFAOYSA-N
XLogP3.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethylazepane
CID 114657340
2-(4-chloro-1-propylpyrazol-5-yl)-2-cyclopropylazepane
CID 114657376
2-(2-ethylpyrazol-3-yl)-2-propylazepane
CID 79118018
2-(4-methoxy-1-propylpyrazol-5-yl)-2-propylazepane
CID 114657357
(4-chloro-1-ethylpyrazol-5-yl)-(2-propylpyrrolidin-2-yl)methanone
CID 106976698
5-(2-ethylpyrrolidin-2-yl)pyrimidine
CID 66466456
4-(2-ethylpyrrolidin-2-yl)-1-methylpyrazole
CID 66466689
2-ethyl-2-(4-ethylphenyl)azepane
CID 79116595
2-(3-methyltriazol-4-yl)-2-propylazepane
CID 114688469
2-ethyl-2-(1-methylimidazol-2-yl)azepane
CID 79117207
2-[5-(2-ethylpyrrolidin-2-yl)-4-methoxypyrazol-1-yl]-N,N-dimethylethanamine
CID 114656434
2-(4-chloro-1-ethylpyrazol-5-yl)azepane
CID 114663189

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane?
The IUPAC name of 2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane (CID 114657333) is 2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane.
What is the SMILES notation for 2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane?
The canonical SMILES for 2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane is CCn1ncc(Cl)c1C1(CC)CCCCCN1.
What is the InChIKey of 2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane?
The InChIKey is DVCUYDOQGQCKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-3-13(8-6-5-7-9-15-13)12-11(14)10-16-17(12)4-2/h10,15H,3-9H2,1-2H3.
What are the key properties of 2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane?
2-(4-chloro-1-ethylpyrazol-5-yl)-2-ethylazepane has a molecular weight of 255.79 g/mol, XLogP of 3.33, 3 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)-2-ethylazepane is sourced from PubChem (CID 114657333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).