3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine

C12H20ClN3O — CID 106468967

IUPAC3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine
SMILESCCn1nc(C)c(Cl)c1CC1COCCC1N
InChIInChI=1S/C12H20ClN3O/c1-3-16-11(12(13)8(2)15-16)6-9-7-17-5-4-10(9)14/h9-10H,3-7,14H2,1-2H3
InChIKeyOWIPFZFOYUYELI-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.77
Rot. Bonds3

About 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine

3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine (PubChem CID 106468967) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine.

Molecular Properties

Compound Name3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine
PubChem CID106468967
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine
SMILESCCn1nc(C)c(Cl)c1CC1COCCC1N
InChIInChI=1S/C12H20ClN3O/c1-3-16-11(12(13)8(2)15-16)6-9-7-17-5-4-10(9)14/h9-10H,3-7,14H2,1-2H3
InChIKeyOWIPFZFOYUYELI-UHFFFAOYSA-N
XLogP1.77
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine?
The IUPAC name of 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine (CID 106468967) is 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine.
What is the SMILES notation for 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine?
The canonical SMILES for 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine is CCn1nc(C)c(Cl)c1CC1COCCC1N.
What is the InChIKey of 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine?
The InChIKey is OWIPFZFOYUYELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-16-11(12(13)8(2)15-16)6-9-7-17-5-4-10(9)14/h9-10H,3-7,14H2,1-2H3.
What are the key properties of 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine?
3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine has a molecular weight of 257.76 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]oxan-4-amine is sourced from PubChem (CID 106468967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).