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

C12H16ClN3O — CID 116606780

IUPAC3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1c(Cl)c(CC)nn1C
InChIInChI=1S/C12H16ClN3O/c1-4-6-8(14)11(17)7-10-12(13)9(5-2)15-16(10)3/h1,8H,5-7,14H2,2-3H3
InChIKeyDAOQOMHHUZYQDG-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.10
Rot. Bonds5

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

3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one (PubChem CID 116606780) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one
PubChem CID116606780
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1c(Cl)c(CC)nn1C
InChIInChI=1S/C12H16ClN3O/c1-4-6-8(14)11(17)7-10-12(13)9(5-2)15-16(10)3/h1,8H,5-7,14H2,2-3H3
InChIKeyDAOQOMHHUZYQDG-UHFFFAOYSA-N
XLogP1.10
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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(2R)-2-amino-3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)propanoic acid
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CID 114980481
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclopropyl-1-ethoxypropan-2-one
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(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methanol
CID 57359274
3-amino-1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)hexan-2-one
CID 116554748
1-(azetidin-3-yl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116583884
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-cyclopentylbutan-2-one
CID 114980531
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N'-hydroxyethanimidamide
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one?
The IUPAC name of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one (CID 116606780) is 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one.
What is the SMILES notation for 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one?
The canonical SMILES for 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one is C#CCC(N)C(=O)Cc1c(Cl)c(CC)nn1C.
What is the InChIKey of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one?
The InChIKey is DAOQOMHHUZYQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-4-6-8(14)11(17)7-10-12(13)9(5-2)15-16(10)3/h1,8H,5-7,14H2,2-3H3.
What are the key properties of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one?
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-yn-2-one has a molecular weight of 253.73 g/mol, XLogP of 1.10, 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)hex-5-yn-2-one is sourced from PubChem (CID 116606780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).