7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one

C15H26ClN3O — CID 116574379

IUPAC7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)CCCC(C)N)c1Cl
InChIInChI=1S/C15H26ClN3O/c1-5-12-15(16)13(19(4)18-12)9-14(20)10(2)7-6-8-11(3)17/h10-11H,5-9,17H2,1-4H3
InChIKeyLXRJCWAUKUXVLJ-UHFFFAOYSA-N
MW299.85 g/mol
LogP2.90
Rot. Bonds8

About 7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one

7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one (PubChem CID 116574379) has the molecular formula C15H26ClN3O and a molecular weight of 299.85 g/mol. Its IUPAC name is 7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one.

Molecular Properties

Compound Name7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one
PubChem CID116574379
Molecular FormulaC15H26ClN3O
Molecular Weight299.85 g/mol
Exact Mass299.18
IUPAC Name7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)CCCC(C)N)c1Cl
InChIInChI=1S/C15H26ClN3O/c1-5-12-15(16)13(19(4)18-12)9-14(20)10(2)7-6-8-11(3)17/h10-11H,5-9,17H2,1-4H3
InChIKeyLXRJCWAUKUXVLJ-UHFFFAOYSA-N
XLogP2.90
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.85
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one?
The IUPAC name of 7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one (CID 116574379) is 7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one.
What is the SMILES notation for 7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one?
The canonical SMILES for 7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one is CCc1nn(C)c(CC(=O)C(C)CCCC(C)N)c1Cl.
What is the InChIKey of 7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one?
The InChIKey is LXRJCWAUKUXVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3O/c1-5-12-15(16)13(19(4)18-12)9-14(20)10(2)7-6-8-11(3)17/h10-11H,5-9,17H2,1-4H3.
What are the key properties of 7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one?
7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one has a molecular weight of 299.85 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyloctan-2-one is sourced from PubChem (CID 116574379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).