3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine

C13H22ClN3O — CID 106468968

IUPAC3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine
SMILESCCc1nn(CC)c(CC2COCCC2N)c1Cl
InChIInChI=1S/C13H22ClN3O/c1-3-11-13(14)12(17(4-2)16-11)7-9-8-18-6-5-10(9)15/h9-10H,3-8,15H2,1-2H3
InChIKeyXSHXGFBXANLUGO-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.03
Rot. Bonds4

About 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine

3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine (PubChem CID 106468968) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine.

Molecular Properties

Compound Name3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine
PubChem CID106468968
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine
SMILESCCc1nn(CC)c(CC2COCCC2N)c1Cl
InChIInChI=1S/C13H22ClN3O/c1-3-11-13(14)12(17(4-2)16-11)7-9-8-18-6-5-10(9)15/h9-10H,3-8,15H2,1-2H3
InChIKeyXSHXGFBXANLUGO-UHFFFAOYSA-N
XLogP2.03
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine
CID 106468967
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-N-ethyloxan-4-amine
CID 106469313
3-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-N-propyloxan-4-amine
CID 106469545
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-ethyloxan-4-amine
CID 106469312
N-[[2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cyclopentyl]methyl]cyclopropanamine
CID 81027132
2-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]cycloheptane-1-carboxylic acid
CID 81013078
4-N-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79113863
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-morpholin-3-ylethanone
CID 116576301
2-(aminomethyl)-3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-cyclopropylpropan-1-ol
CID 106506603
5-(3-bromo-2-cyclopropyl-2-methylpropyl)-4-chloro-1,3-diethylpyrazole
CID 83150958
4-bromo-5-[(4-bromooxan-3-yl)methyl]-1-ethyl-3-methylpyrazole
CID 106471712
1-(7-bicyclo[4.1.0]heptanyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanamine
CID 105001490

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine?
The IUPAC name of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine (CID 106468968) is 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine.
What is the SMILES notation for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine?
The canonical SMILES for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine is CCc1nn(CC)c(CC2COCCC2N)c1Cl.
What is the InChIKey of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine?
The InChIKey is XSHXGFBXANLUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-3-11-13(14)12(17(4-2)16-11)7-9-8-18-6-5-10(9)15/h9-10H,3-8,15H2,1-2H3.
What are the key properties of 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine?
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine has a molecular weight of 271.79 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]oxan-4-amine is sourced from PubChem (CID 106468968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).