[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone

C12H17ClN2O3 — CID 115815281

IUPAC[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone
SMILESCOCCn1ncc(Cl)c1C(=O)C1CCOC1C
InChIInChI=1S/C12H17ClN2O3/c1-8-9(3-5-18-8)12(16)11-10(13)7-14-15(11)4-6-17-2/h7-9H,3-6H2,1-2H3
InChIKeyIERXFXSXYQZSEI-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.79
Rot. Bonds5

About [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone

[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone (PubChem CID 115815281) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone
PubChem CID115815281
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone
SMILESCOCCn1ncc(Cl)c1C(=O)C1CCOC1C
InChIInChI=1S/C12H17ClN2O3/c1-8-9(3-5-18-8)12(16)11-10(13)7-14-15(11)4-6-17-2/h7-9H,3-6H2,1-2H3
InChIKeyIERXFXSXYQZSEI-UHFFFAOYSA-N
XLogP1.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(oxan-2-yl)methanone
CID 115815285
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methanone
CID 115815123
[2-(aminomethyl)cyclopentyl]-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669906
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-piperidin-2-ylmethanone
CID 114668048
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one
CID 115815317
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-piperidin-4-yloxyethanone
CID 114669264
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone
CID 114641389
(1-aminocyclopropyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669526
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-methylbutan-1-one
CID 114639108
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

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone?
The IUPAC name of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone (CID 115815281) is [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone.
What is the SMILES notation for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone?
The canonical SMILES for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone is COCCn1ncc(Cl)c1C(=O)C1CCOC1C.
What is the InChIKey of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone?
The InChIKey is IERXFXSXYQZSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-8-9(3-5-18-8)12(16)11-10(13)7-14-15(11)4-6-17-2/h7-9H,3-6H2,1-2H3.
What are the key properties of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone?
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone has a molecular weight of 272.73 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone is sourced from PubChem (CID 115815281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).