methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate

C21H25ClN2O4 — CID 170420764

IUPACmethyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(c3cnn(C)c3)CC1)O2
InChIInChI=1S/C21H25ClN2O4/c1-12-16(20(25)26-4)9-17(22)19-18(12)27-21(2,28-19)15-7-5-13(6-8-15)14-10-23-24(3)11-14/h9-11,13,15H,5-8H2,1-4H3
InChIKeyHGFXOEZKWAFZLX-UHFFFAOYSA-N
MW404.89 g/mol
LogP4.63
Rot. Bonds3

About methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate

methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate (PubChem CID 170420764) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate
PubChem CID170420764
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Namemethyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(c3cnn(C)c3)CC1)O2
InChIInChI=1S/C21H25ClN2O4/c1-12-16(20(25)26-4)9-17(22)19-18(12)27-21(2,28-19)15-7-5-13(6-8-15)14-10-23-24(3)11-14/h9-11,13,15H,5-8H2,1-4H3
InChIKeyHGFXOEZKWAFZLX-UHFFFAOYSA-N
XLogP4.63
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

methyl 7-chloro-2,4-dimethyl-2-(1-methylsulfanylpiperidin-4-yl)-1,3-benzodioxole-5-carboxylate
CID 166743816
methyl 7-chloro-2-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 146192972
methyl 7-chloro-2-[1-[(1-cyanocyclopropyl)methyl]piperidin-4-yl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 156852144
7-chloro-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-[(1-methylpyrazol-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 166743892
methyl 7-chloro-2,4-dimethyl-2-[4-(trifluoromethylsulfonyloxy)cyclohex-3-en-1-yl]-1,3-benzodioxole-5-carboxylate
CID 170420766
methyl 7-bromo-2,4-dimethyl-2-(oxan-4-yl)-1,3-benzodioxole-5-carboxylate
CID 126481845
methyl 7-chloro-2-(hydroxymethyl)-2,4-dimethyl-1,3-benzodioxole-5-carboxylate
CID 126682972
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxylic acid;hydrochloride
CID 162436381
methyl 7-bromo-2,4-dimethyl-2-pyrrolidin-3-yl-1,3-benzodioxole-5-carboxylate
CID 126481995
methyl 4-methoxy-2-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]sulfonylbenzoate
CID 166248648
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide;methanesulfonic acid
CID 126481889
7-chloro-2-[4-(1H-indol-6-yl)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 166743836

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate (CID 170420764) is methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Cl)c2c(c1C)OC(C)(C1CCC(c3cnn(C)c3)CC1)O2.
What is the InChIKey of methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is HGFXOEZKWAFZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-12-16(20(25)26-4)9-17(22)19-18(12)27-21(2,28-19)15-7-5-13(6-8-15)14-10-23-24(3)11-14/h9-11,13,15H,5-8H2,1-4H3.
What are the key properties of methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate?
methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 404.89 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-2,4-dimethyl-2-[4-(1-methylpyrazol-4-yl)cyclohexyl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 170420764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).