1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one

C11H17ClN2O2 — CID 105128169

IUPAC1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one
SMILESCCOCCC(=O)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C11H17ClN2O2/c1-4-16-6-5-9(15)7-10-8(2)13-14(3)11(10)12/h4-7H2,1-3H3
InChIKeyXMCPFSZLFHEDPH-UHFFFAOYSA-N
MW244.72 g/mol
LogP1.92
Rot. Bonds6

About 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one

1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one (PubChem CID 105128169) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one.

Molecular Properties

Compound Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one
PubChem CID105128169
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one
SMILESCCOCCC(=O)Cc1c(C)nn(C)c1Cl
InChIInChI=1S/C11H17ClN2O2/c1-4-16-6-5-9(15)7-10-8(2)13-14(3)11(10)12/h4-7H2,1-3H3
InChIKeyXMCPFSZLFHEDPH-UHFFFAOYSA-N
XLogP1.92
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729
6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one
CID 116571972
5-chloro-4-(ethoxymethyl)-1,3-dimethylpyrazole
CID 60796732
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-ethoxypropan-1-amine
CID 115576209
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-pyridin-4-ylbutan-2-one
CID 105128123
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one
CID 116559311
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)pentan-2-one
CID 116555894
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)heptan-2-one
CID 116607855
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-ethylpentan-2-one
CID 116592681
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(oxan-2-yl)butan-2-one
CID 115799746
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-methyl-3-propan-2-ylpentan-2-one
CID 114281965
1-(1-aminocyclopentyl)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)propan-2-one
CID 116578705

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one?
The IUPAC name of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one (CID 105128169) is 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one.
What is the SMILES notation for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one?
The canonical SMILES for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one is CCOCCC(=O)Cc1c(C)nn(C)c1Cl.
What is the InChIKey of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one?
The InChIKey is XMCPFSZLFHEDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-4-16-6-5-9(15)7-10-8(2)13-14(3)11(10)12/h4-7H2,1-3H3.
What are the key properties of 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one?
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one has a molecular weight of 244.72 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-ethoxybutan-2-one is sourced from PubChem (CID 105128169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).