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

C12H17ClN2O3 — CID 115815123

IUPAC[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methanone
SMILESCOCCn1ncc(Cl)c1C(=O)C1COC(C)C1
InChIInChI=1S/C12H17ClN2O3/c1-8-5-9(7-18-8)12(16)11-10(13)6-14-15(11)3-4-17-2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyYJHAJCIEYDMBRA-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.79
Rot. Bonds5

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

[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methanone (PubChem CID 115815123) 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]-(5-methyloxolan-3-yl)methanone.

Molecular Properties

Compound Name[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methanone
PubChem CID115815123
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methanone
SMILESCOCCn1ncc(Cl)c1C(=O)C1COC(C)C1
InChIInChI=1S/C12H17ClN2O3/c1-8-5-9(7-18-8)12(16)11-10(13)6-14-15(11)3-4-17-2/h6,8-9H,3-5,7H2,1-2H3
InChIKeyYJHAJCIEYDMBRA-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]-(2-methyloxolan-3-yl)methanone
CID 115815281
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(oxan-2-yl)methanone
CID 115815285
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-piperidin-2-ylmethanone
CID 114668048
[2-(aminomethyl)cyclopentyl]-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669906
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-methyl-2-piperidin-1-ylpropan-1-one
CID 114641095
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one
CID 114639108
(4-bromo-1-methylpyrazol-5-yl)-(5-methyloxolan-3-yl)methanone
CID 115814808
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-(oxan-2-yl)propan-1-one
CID 115815317
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456331

Frequently Asked Questions

What is the IUPAC name of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methanone?
The IUPAC name of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methanone (CID 115815123) is [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methanone.
What is the SMILES notation for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methanone?
The canonical SMILES for [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methanone is COCCn1ncc(Cl)c1C(=O)C1COC(C)C1.
What is the InChIKey of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methanone?
The InChIKey is YJHAJCIEYDMBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-8-5-9(7-18-8)12(16)11-10(13)6-14-15(11)3-4-17-2/h6,8-9H,3-5,7H2,1-2H3.
What are the key properties of [4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methanone?
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-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]-(5-methyloxolan-3-yl)methanone is sourced from PubChem (CID 115815123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).