1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone

C10H15ClN2O4 — CID 114641389

IUPAC1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone
SMILESCOCCn1ncc(Cl)c1C(=O)C(OC)OC
InChIInChI=1S/C10H15ClN2O4/c1-15-5-4-13-8(7(11)6-12-13)9(14)10(16-2)17-3/h6,10H,4-5H2,1-3H3
InChIKeyOJIWRVLTSHPOAM-UHFFFAOYSA-N
MW262.69 g/mol
LogP0.98
Rot. Bonds7

About 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone (PubChem CID 114641389) has the molecular formula C10H15ClN2O4 and a molecular weight of 262.69 g/mol. Its IUPAC name is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone.

Molecular Properties

Compound Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone
PubChem CID114641389
Molecular FormulaC10H15ClN2O4
Molecular Weight262.69 g/mol
Exact Mass262.07
IUPAC Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone
SMILESCOCCn1ncc(Cl)c1C(=O)C(OC)OC
InChIInChI=1S/C10H15ClN2O4/c1-15-5-4-13-8(7(11)6-12-13)9(14)10(16-2)17-3/h6,10H,4-5H2,1-3H3
InChIKeyOJIWRVLTSHPOAM-UHFFFAOYSA-N
XLogP0.98
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.69
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456331
3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylbutan-1-one
CID 114671235
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one
CID 114639108
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methoxy-2-methylpropan-1-one
CID 114641356
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one
CID 115815222
(1-aminocyclopropyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669526
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]decan-1-one
CID 115815131
1-(4-chloro-1-propylpyrazol-5-yl)-2-methoxypentan-1-one
CID 114642546
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(3,4-difluorophenyl)ethanone
CID 115815289
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-methyl-2-piperidin-1-ylpropan-1-one
CID 114641095
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 115815279
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-methylphenyl)methanone
CID 115815253

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone?
The IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone (CID 114641389) is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone.
What is the SMILES notation for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone?
The canonical SMILES for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone is COCCn1ncc(Cl)c1C(=O)C(OC)OC.
What is the InChIKey of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone?
The InChIKey is OJIWRVLTSHPOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O4/c1-15-5-4-13-8(7(11)6-12-13)9(14)10(16-2)17-3/h6,10H,4-5H2,1-3H3.
What are the key properties of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone?
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone has a molecular weight of 262.69 g/mol, XLogP of 0.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone is sourced from PubChem (CID 114641389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).