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

C12H20ClN3O — CID 116590517

IUPAC3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)(N)CC)c1Cl
InChIInChI=1S/C12H20ClN3O/c1-5-8-11(13)9(16(4)15-8)7-10(17)12(3,14)6-2/h5-7,14H2,1-4H3
InChIKeyIHZBIVROGJFCQU-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.87
Rot. Bonds5

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

3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one (PubChem CID 116590517) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one
PubChem CID116590517
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)(N)CC)c1Cl
InChIInChI=1S/C12H20ClN3O/c1-5-8-11(13)9(16(4)15-8)7-10(17)12(3,14)6-2/h5-7,14H2,1-4H3
InChIKeyIHZBIVROGJFCQU-UHFFFAOYSA-N
XLogP1.87
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-ethylpentan-2-one
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(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
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4-amino-1-(4-chloro-1,3-diethylpyrazol-5-yl)-3,3,4-trimethylpentan-2-one
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3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one
CID 116607102
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one
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3-amino-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methylbutan-2-one
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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-methylpentan-2-one?
The IUPAC name of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one (CID 116590517) is 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one.
What is the SMILES notation for 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one?
The canonical SMILES for 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one is CCc1nn(C)c(CC(=O)C(C)(N)CC)c1Cl.
What is the InChIKey of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one?
The InChIKey is IHZBIVROGJFCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-5-8-11(13)9(16(4)15-8)7-10(17)12(3,14)6-2/h5-7,14H2,1-4H3.
What are the key properties of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one?
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one has a molecular weight of 257.76 g/mol, XLogP of 1.87, 5 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-methylpentan-2-one is sourced from PubChem (CID 116590517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).