1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone

C9H13ClN2O2 — CID 114639642

IUPAC1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone
SMILESCCCOCC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H13ClN2O2/c1-3-4-14-6-8(13)9-7(10)5-11-12(9)2/h5H,3-4,6H2,1-2H3
InChIKeyVMTNKCZROMDJEH-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.68
Rot. Bonds5

About 1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone

1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone (PubChem CID 114639642) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone
PubChem CID114639642
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone
SMILESCCCOCC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H13ClN2O2/c1-3-4-14-6-8(13)9-7(10)5-11-12(9)2/h5H,3-4,6H2,1-2H3
InChIKeyVMTNKCZROMDJEH-UHFFFAOYSA-N
XLogP1.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1-methylpyrazol-5-yl)-2-(methylamino)ethanone
CID 83829041
3-amino-1-(4-chloro-1-methylpyrazol-5-yl)hexan-1-one
CID 114671020
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
1-(2-methylpyrazol-3-yl)-2-propoxyethanone
CID 63961167
1-(4-chloro-1-methylpyrazol-5-yl)-2-methoxypentan-1-one
CID 114642539
4-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114669269
1-(4-chloro-1-methylpyrazol-5-yl)-2-(3-ethoxycyclobutyl)ethanone
CID 103168123
1-(4-chloro-1-methylpyrazol-5-yl)-2,2-difluoroethanone
CID 114642247
2-propoxyethyl 4-amino-1-methylpyrazole-5-carboxylate
CID 65357465
4-chloro-N,1-dimethylpyrazole-5-carboxamide
CID 17144538
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one
CID 114669074
2-(1-aminocyclopentyl)-1-(4-chloro-1-methylpyrazol-5-yl)ethanone
CID 114669615

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone?
The IUPAC name of 1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone (CID 114639642) is 1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone.
What is the SMILES notation for 1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone?
The canonical SMILES for 1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone is CCCOCC(=O)c1c(Cl)cnn1C.
What is the InChIKey of 1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone?
The InChIKey is VMTNKCZROMDJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-3-4-14-6-8(13)9-7(10)5-11-12(9)2/h5H,3-4,6H2,1-2H3.
What are the key properties of 1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone?
1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone has a molecular weight of 216.67 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1-methylpyrazol-5-yl)-2-propoxyethanone is sourced from PubChem (CID 114639642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).