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

C13H22ClN3O — CID 116557190

IUPAC3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one
SMILESCCCC(C)(N)C(=O)Cc1c(Cl)c(CC)nn1C
InChIInChI=1S/C13H22ClN3O/c1-5-7-13(3,15)11(18)8-10-12(14)9(6-2)16-17(10)4/h5-8,15H2,1-4H3
InChIKeyNVZGIRHHRRTCEW-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.27
Rot. Bonds6

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

3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one (PubChem CID 116557190) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one
PubChem CID116557190
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one
SMILESCCCC(C)(N)C(=O)Cc1c(Cl)c(CC)nn1C
InChIInChI=1S/C13H22ClN3O/c1-5-7-13(3,15)11(18)8-10-12(14)9(6-2)16-17(10)4/h5-8,15H2,1-4H3
InChIKeyNVZGIRHHRRTCEW-UHFFFAOYSA-N
XLogP2.27
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one?
The IUPAC name of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one (CID 116557190) is 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one.
What is the SMILES notation for 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one?
The canonical SMILES for 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one is CCCC(C)(N)C(=O)Cc1c(Cl)c(CC)nn1C.
What is the InChIKey of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one?
The InChIKey is NVZGIRHHRRTCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-5-7-13(3,15)11(18)8-10-12(14)9(6-2)16-17(10)4/h5-8,15H2,1-4H3.
What are the key properties of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one?
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one has a molecular weight of 271.79 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one is sourced from PubChem (CID 116557190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).