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

C12H19ClN2O2 — CID 115815222

IUPAC1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1c(Cl)cnn1CCOC
InChIInChI=1S/C12H19ClN2O2/c1-4-9(2)7-11(16)12-10(13)8-14-15(12)5-6-17-3/h8-9H,4-7H2,1-3H3
InChIKeyYFTIRCQILMATAE-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.80
Rot. Bonds7

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

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one (PubChem CID 115815222) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one
PubChem CID115815222
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1c(Cl)cnn1CCOC
InChIInChI=1S/C12H19ClN2O2/c1-4-9(2)7-11(16)12-10(13)8-14-15(12)5-6-17-3/h8-9H,4-7H2,1-3H3
InChIKeyYFTIRCQILMATAE-UHFFFAOYSA-N
XLogP2.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylbutan-1-one
CID 114639108
1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105131020
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one
CID 115802658
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]decan-1-one
CID 115815131
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethoxyethanone
CID 114641389
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-ol
CID 115839361
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-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-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,5,5-trimethylhexan-1-one
CID 115805963
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]pentan-1-one
CID 114671089

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one?
The IUPAC name of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one (CID 115815222) is 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one.
What is the SMILES notation for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one?
The canonical SMILES for 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one is CCC(C)CC(=O)c1c(Cl)cnn1CCOC.
What is the InChIKey of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one?
The InChIKey is YFTIRCQILMATAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-4-9(2)7-11(16)12-10(13)8-14-15(12)5-6-17-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one?
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one has a molecular weight of 258.75 g/mol, XLogP of 2.80, 7 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-methylpentan-1-one is sourced from PubChem (CID 115815222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).