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

C20H24ClN3O5 — CID 7904376

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)O[C@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24ClN3O5/c1-11(2)9-24-18(21)17(12(3)23-24)20(26)29-13(4)19(25)22-8-14-5-6-15-16(7-14)28-10-27-15/h5-7,11,13H,8-10H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyNCRCCUNJMBPDSF-CYBMUJFWSA-N
MW421.88 g/mol
LogP3.09
Rot. Bonds7

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

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 7904376) has the molecular formula C20H24ClN3O5 and a molecular weight of 421.88 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
PubChem CID7904376
Molecular FormulaC20H24ClN3O5
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCc1nn(CC(C)C)c(Cl)c1C(=O)O[C@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24ClN3O5/c1-11(2)9-24-18(21)17(12(3)23-24)20(26)29-13(4)19(25)22-8-14-5-6-15-16(7-14)28-10-27-15/h5-7,11,13H,8-10H2,1-4H3,(H,22,25)/t13-/m1/s1
InChIKeyNCRCCUNJMBPDSF-CYBMUJFWSA-N
XLogP3.09
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904542
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667626
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 3993953
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 7904217
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 4802993
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673360
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)acetate
CID 3613067
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274980

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (CID 7904376) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is Cc1nn(CC(C)C)c(Cl)c1C(=O)O[C@H](C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The InChIKey is NCRCCUNJMBPDSF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24ClN3O5/c1-11(2)9-24-18(21)17(12(3)23-24)20(26)29-13(4)19(25)22-8-14-5-6-15-16(7-14)28-10-27-15/h5-7,11,13H,8-10H2,1-4H3,(H,22,25)/t13-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 421.88 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 7904376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).