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

C11H17ClN2O2 — CID 114639108

IUPAC1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one
SMILESCOCCn1ncc(Cl)c1C(=O)CC(C)C
InChIInChI=1S/C11H17ClN2O2/c1-8(2)6-10(15)11-9(12)7-13-14(11)4-5-16-3/h7-8H,4-6H2,1-3H3
InChIKeyDMLBYSQVKRZNNH-UHFFFAOYSA-N
MW244.72 g/mol
LogP2.41
Rot. Bonds6

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

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one (PubChem CID 114639108) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one
PubChem CID114639108
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one
SMILESCOCCn1ncc(Cl)c1C(=O)CC(C)C
InChIInChI=1S/C11H17ClN2O2/c1-8(2)6-10(15)11-9(12)7-13-14(11)4-5-16-3/h7-8H,4-6H2,1-3H3
InChIKeyDMLBYSQVKRZNNH-UHFFFAOYSA-N
XLogP2.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one
CID 115815222
1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105131020
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]decan-1-one
CID 115815131
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-hydroxy-3,3-dimethylbutan-1-one
CID 103456331
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenoxyethanone
CID 114639797
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]-2-piperidin-4-yloxyethanone
CID 114669264
(1-aminocyclopropyl)-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669526
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butan-1-one
CID 114668511
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxypropan-1-one
CID 114639468

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one (CID 114639108) is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one is COCCn1ncc(Cl)c1C(=O)CC(C)C.
What is the InChIKey of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one?
The InChIKey is DMLBYSQVKRZNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2/c1-8(2)6-10(15)11-9(12)7-13-14(11)4-5-16-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one?
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one has a molecular weight of 244.72 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one is sourced from PubChem (CID 114639108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).