1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one

C14H21ClN2O3 — CID 115815317

IUPAC1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one
SMILESCOCCn1ncc(Cl)c1C(=O)CCC1CCCCO1
InChIInChI=1S/C14H21ClN2O3/c1-19-9-7-17-14(12(15)10-16-17)13(18)6-5-11-4-2-3-8-20-11/h10-11H,2-9H2,1H3
InChIKeyZIBLQHITQYKNHC-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.71
Rot. Bonds7

About 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one (PubChem CID 115815317) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one
PubChem CID115815317
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one
SMILESCOCCn1ncc(Cl)c1C(=O)CCC1CCCCO1
InChIInChI=1S/C14H21ClN2O3/c1-19-9-7-17-14(12(15)10-16-17)13(18)6-5-11-4-2-3-8-20-11/h10-11H,2-9H2,1H3
InChIKeyZIBLQHITQYKNHC-UHFFFAOYSA-N
XLogP2.71
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.71
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
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(oxan-2-yl)ethanone
CID 114642354
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-(oxan-2-yl)ethanol
CID 114645474
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methyloxolan-3-yl)methanone
CID 115815281
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]decan-1-one
CID 115815131
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxypropan-1-one
CID 114639468
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one
CID 114639108
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-piperidin-2-ylmethanone
CID 114668048
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(2-methylphenyl)propan-1-one
CID 105135461
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-piperidin-4-yloxyethanone
CID 114669264
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(4-chloro-3-methylphenyl)methanone
CID 115815253
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(5-methyloxolan-3-yl)methanone
CID 115815123

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one?
The IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one (CID 115815317) is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one.
What is the SMILES notation for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one?
The canonical SMILES for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one is COCCn1ncc(Cl)c1C(=O)CCC1CCCCO1.
What is the InChIKey of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one?
The InChIKey is ZIBLQHITQYKNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-19-9-7-17-14(12(15)10-16-17)13(18)6-5-11-4-2-3-8-20-11/h10-11H,2-9H2,1H3.
What are the key properties of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one?
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one has a molecular weight of 300.79 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-(oxan-2-yl)propan-1-one is sourced from PubChem (CID 115815317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).