1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine

C16H28ClN3O — CID 105001371

IUPAC1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine
SMILESCCc1nn(CC)c(CC(N)CCC2CCCCO2)c1Cl
InChIInChI=1S/C16H28ClN3O/c1-3-14-16(17)15(20(4-2)19-14)11-12(18)8-9-13-7-5-6-10-21-13/h12-13H,3-11,18H2,1-2H3
InChIKeyUZVFEZXQVLGVNV-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.34
Rot. Bonds7

About 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine

1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine (PubChem CID 105001371) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine
PubChem CID105001371
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine
SMILESCCc1nn(CC)c(CC(N)CCC2CCCCO2)c1Cl
InChIInChI=1S/C16H28ClN3O/c1-3-14-16(17)15(20(4-2)19-14)11-12(18)8-9-13-7-5-6-10-21-13/h12-13H,3-11,18H2,1-2H3
InChIKeyUZVFEZXQVLGVNV-UHFFFAOYSA-N
XLogP3.34
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-(oxolan-2-yl)propan-2-yl]hydrazine
CID 105198758
1-(7-bicyclo[4.1.0]heptanyl)-2-(4-chloro-1,3-diethylpyrazol-5-yl)ethanamine
CID 105001490
[1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-cyclopentylpropan-2-yl]hydrazine
CID 105318256
5-(3-bromo-2-cyclopentylpropyl)-4-chloro-1,3-diethylpyrazole
CID 112570654
1-(4-chlorophenyl)-4-(oxan-2-yl)butan-2-amine
CID 63951355
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148099
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)-N-methylpropan-2-amine
CID 103546906
5-(3-bromo-3-cyclopentylpropyl)-4-chloro-1,3-diethylpyrazole
CID 113390424
3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-cyclopentyl-N-ethylpropan-1-amine
CID 115926580
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine
CID 105161533
2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(3-methyloxolan-2-yl)ethanamine
CID 105001400
1-methylsulfanyl-4-(oxolan-2-yl)butan-2-amine
CID 65164455

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine (CID 105001371) is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine is CCc1nn(CC)c(CC(N)CCC2CCCCO2)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine?
The InChIKey is UZVFEZXQVLGVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O/c1-3-14-16(17)15(20(4-2)19-14)11-12(18)8-9-13-7-5-6-10-21-13/h12-13H,3-11,18H2,1-2H3.
What are the key properties of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine?
1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine has a molecular weight of 313.87 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-4-(oxan-2-yl)butan-2-amine is sourced from PubChem (CID 105001371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).