1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one

C12H19ClN2O3 — CID 103456331

IUPAC1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one
SMILESCOCCn1ncc(Cl)c1C(=O)C(O)C(C)(C)C
InChIInChI=1S/C12H19ClN2O3/c1-12(2,3)11(17)10(16)9-8(13)7-14-15(9)5-6-18-4/h7,11,17H,5-6H2,1-4H3
InChIKeyGEIGGQYVISIPEP-UHFFFAOYSA-N
MW274.75 g/mol
LogP1.77
Rot. Bonds5

About 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one (PubChem CID 103456331) has the molecular formula C12H19ClN2O3 and a molecular weight of 274.75 g/mol. Its IUPAC name is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one
PubChem CID103456331
Molecular FormulaC12H19ClN2O3
Molecular Weight274.75 g/mol
Exact Mass274.11
IUPAC Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one
SMILESCOCCn1ncc(Cl)c1C(=O)C(O)C(C)(C)C
InChIInChI=1S/C12H19ClN2O3/c1-12(2,3)11(17)10(16)9-8(13)7-14-15(9)5-6-18-4/h7,11,17H,5-6H2,1-4H3
InChIKeyGEIGGQYVISIPEP-UHFFFAOYSA-N
XLogP1.77
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone
CID 114641389
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]-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-methylpropan-1-ol
CID 114634657
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-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
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(oxan-2-yl)methanone
CID 115815285
2-amino-1-(4-chloro-1-methylpyrazol-5-yl)-4-methoxybutan-1-one
CID 114669074
[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 115815279

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one (CID 103456331) is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one is COCCn1ncc(Cl)c1C(=O)C(O)C(C)(C)C.
What is the InChIKey of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one?
The InChIKey is GEIGGQYVISIPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3/c1-12(2,3)11(17)10(16)9-8(13)7-14-15(9)5-6-18-4/h7,11,17H,5-6H2,1-4H3.
What are the key properties of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one?
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one has a molecular weight of 274.75 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 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]-2-hydroxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 103456331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).