1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one

C12H20ClN3O — CID 116587031

IUPAC1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)CNC)c1Cl
InChIInChI=1S/C12H20ClN3O/c1-5-9-12(13)10(16(4)15-9)6-11(17)8(2)7-14-3/h8,14H,5-7H2,1-4H3
InChIKeyQDACQVBAFQMAGW-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.60
Rot. Bonds6

About 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one

1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one (PubChem CID 116587031) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one
PubChem CID116587031
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC Name1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one
SMILESCCc1nn(C)c(CC(=O)C(C)CNC)c1Cl
InChIInChI=1S/C12H20ClN3O/c1-5-9-12(13)10(16(4)15-9)6-11(17)8(2)7-14-3/h8,14H,5-7H2,1-4H3
InChIKeyQDACQVBAFQMAGW-UHFFFAOYSA-N
XLogP1.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylpentan-2-one
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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-3-ethyl-1-methylpyrazol-5-yl)hex-5-en-2-one
CID 116607102
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
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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
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2-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-N,2,3-trimethylbutan-1-amine
CID 83159740
2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N'-hydroxyethanimidamide
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4-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N,3-dimethylbutan-1-amine
CID 81012559
3-amino-1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methylhexan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one?
The IUPAC name of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one (CID 116587031) is 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one.
What is the SMILES notation for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one?
The canonical SMILES for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one is CCc1nn(C)c(CC(=O)C(C)CNC)c1Cl.
What is the InChIKey of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one?
The InChIKey is QDACQVBAFQMAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-5-9-12(13)10(16(4)15-9)6-11(17)8(2)7-14-3/h8,14H,5-7H2,1-4H3.
What are the key properties of 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one?
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one has a molecular weight of 257.76 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one is sourced from PubChem (CID 116587031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).