(3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

C22H26ClN3O2 — CID 55425356

IUPAC(3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCc1nc2ccccc2c(C)c1Cl
InChIInChI=1S/C22H26ClN3O2/c1-13(2)11-26-16(5)18(15(4)25-26)10-21(27)28-12-20-22(23)14(3)17-8-6-7-9-19(17)24-20/h6-9,13H,10-12H2,1-5H3
InChIKeyVMWGETHCQDWWKL-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.95
Rot. Bonds6

About (3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate

(3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (PubChem CID 55425356) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is (3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.

Molecular Properties

Compound Name(3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
PubChem CID55425356
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name(3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)OCc1nc2ccccc2c(C)c1Cl
InChIInChI=1S/C22H26ClN3O2/c1-13(2)11-26-16(5)18(15(4)25-26)10-21(27)28-12-20-22(23)14(3)17-8-6-7-9-19(17)24-20/h6-9,13H,10-12H2,1-5H3
InChIKeyVMWGETHCQDWWKL-UHFFFAOYSA-N
XLogP4.95
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426219
2-(2,6-dimethylphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425475
(3-chloro-4-methylquinolin-2-yl)methyl 2-(1,2-benzoxazol-3-yl)acetate
CID 8985221
2-hydroxyethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55563465
2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425490
2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425398
[2-(3-chloroanilino)-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935310
[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425378
(3,3-dimethyl-2-oxobutyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426340
[(2S)-1-amino-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935541
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426385
(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846173

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The IUPAC name of (3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate (CID 55425356) is (3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate.
What is the SMILES notation for (3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The canonical SMILES for (3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is Cc1nn(CC(C)C)c(C)c1CC(=O)OCc1nc2ccccc2c(C)c1Cl.
What is the InChIKey of (3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
The InChIKey is VMWGETHCQDWWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-13(2)11-26-16(5)18(15(4)25-26)10-21(27)28-12-20-22(23)14(3)17-8-6-7-9-19(17)24-20/h6-9,13H,10-12H2,1-5H3.
What are the key properties of (3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate?
(3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate has a molecular weight of 399.92 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylquinolin-2-yl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate is sourced from PubChem (CID 55425356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).