4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole

C9H15ClN2O2 — CID 66221287

IUPAC4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole
SMILESCOC(Cn1nc(C)c(Cl)c1C)OC
InChIInChI=1S/C9H15ClN2O2/c1-6-9(10)7(2)12(11-6)5-8(13-3)14-4/h8H,5H2,1-4H3
InChIKeyYCUBCPMJBBEPOX-UHFFFAOYSA-N
MW218.68 g/mol
LogP1.77
Rot. Bonds4

About 4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole

4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole (PubChem CID 66221287) has the molecular formula C9H15ClN2O2 and a molecular weight of 218.68 g/mol. Its IUPAC name is 4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole
PubChem CID66221287
Molecular FormulaC9H15ClN2O2
Molecular Weight218.68 g/mol
Exact Mass218.08
IUPAC Name4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole
SMILESCOC(Cn1nc(C)c(Cl)c1C)OC
InChIInChI=1S/C9H15ClN2O2/c1-6-9(10)7(2)12(11-6)5-8(13-3)14-4/h8H,5H2,1-4H3
InChIKeyYCUBCPMJBBEPOX-UHFFFAOYSA-N
XLogP1.77
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(methylamino)propan-1-ol
CID 64811494
1-(tert-butylamino)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propan-2-ol
CID 113317686
(2S)-1-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 7347345
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methyl-N-prop-2-enylpropanamide
CID 19568482
1-[4-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-hydroxypropoxy]phenyl]propan-1-one
CID 4919023
1-(4-bromobutyl)-4-chloro-3,5-dimethylpyrazole
CID 62131028
5-chloro-1-(2,2-dimethoxyethyl)pyrazole
CID 53418450
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62565277
2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-3,3,3-trifluoropropanimidamide
CID 103370873
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methoxy]benzaldehyde
CID 19618621
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]phenyl]boronic acid
CID 55038605
(2S)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-methoxy-5-methylphenyl)-2-methylpropanamide
CID 35526261

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole (CID 66221287) is 4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole is COC(Cn1nc(C)c(Cl)c1C)OC.
What is the InChIKey of 4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole?
The InChIKey is YCUBCPMJBBEPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O2/c1-6-9(10)7(2)12(11-6)5-8(13-3)14-4/h8H,5H2,1-4H3.
What are the key properties of 4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole?
4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole has a molecular weight of 218.68 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,2-dimethoxyethyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 66221287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).