[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

C19H22ClN3O5 — CID 7904542

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22ClN3O5/c1-11(2)8-23-18(20)17(12(3)22-23)19(25)26-9-16(24)21-7-13-4-5-14-15(6-13)28-10-27-14/h4-6,11H,7-10H2,1-3H3,(H,21,24)
InChIKeyVKVDVFGFZCGUNX-UHFFFAOYSA-N
MW407.85 g/mol
LogP2.70
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 7904542) has the molecular formula C19H22ClN3O5 and a molecular weight of 407.85 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
PubChem CID7904542
Molecular FormulaC19H22ClN3O5
Molecular Weight407.85 g/mol
Exact Mass407.12
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22ClN3O5/c1-11(2)8-23-18(20)17(12(3)22-23)19(25)26-9-16(24)21-7-13-4-5-14-15(6-13)28-10-27-14/h4-6,11H,7-10H2,1-3H3,(H,21,24)
InChIKeyVKVDVFGFZCGUNX-UHFFFAOYSA-N
XLogP2.70
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904376
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 16600690
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431122
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954905
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 2553438
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514782
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 17414414
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540306
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3,5-difluorobenzoate
CID 46860608
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetate
CID 55665431

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (CID 7904542) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is Cc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The InChIKey is VKVDVFGFZCGUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O5/c1-11(2)8-23-18(20)17(12(3)22-23)19(25)26-9-16(24)21-7-13-4-5-14-15(6-13)28-10-27-14/h4-6,11H,7-10H2,1-3H3,(H,21,24).
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 407.85 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 7904542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).