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

C12H18ClN3O — CID 116607102

IUPAC3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1c(Cl)c(CC)nn1C
InChIInChI=1S/C12H18ClN3O/c1-4-6-8(14)11(17)7-10-12(13)9(5-2)15-16(10)3/h4,8H,1,5-7,14H2,2-3H3
InChIKeyCAFSQNHEYDNISL-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.65
Rot. Bonds6

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

3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one (PubChem CID 116607102) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one.

Molecular Properties

Compound Name3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one
PubChem CID116607102
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one
SMILESC=CCC(N)C(=O)Cc1c(Cl)c(CC)nn1C
InChIInChI=1S/C12H18ClN3O/c1-4-6-8(14)11(17)7-10-12(13)9(5-2)15-16(10)3/h4,8H,1,5-7,14H2,2-3H3
InChIKeyCAFSQNHEYDNISL-UHFFFAOYSA-N
XLogP1.65
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-cyclopropyl-1-ethoxypropan-2-one
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3-amino-1-(1-methylindazol-3-yl)hex-5-en-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
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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-en-2-one?
The IUPAC name of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one (CID 116607102) is 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one.
What is the SMILES notation for 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one?
The canonical SMILES for 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-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-en-2-one?
The InChIKey is CAFSQNHEYDNISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-4-6-8(14)11(17)7-10-12(13)9(5-2)15-16(10)3/h4,8H,1,5-7,14H2,2-3H3.
What are the key properties of 3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one?
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one has a molecular weight of 255.75 g/mol, XLogP of 1.65, 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)hex-5-en-2-one is sourced from PubChem (CID 116607102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).