[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

C21H18ClN3O5 — CID 3406527

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18ClN3O5/c1-12-18(19(22)25(24-12)15-6-4-3-5-7-15)21(27)30-13(2)20(26)23-14-8-9-16-17(10-14)29-11-28-16/h3-10,13H,11H2,1-2H3,(H,23,26)
InChIKeyDNHSOAZINHLYLJ-UHFFFAOYSA-N
MW427.84 g/mol
LogP3.75
Rot. Bonds5

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (PubChem CID 3406527) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
PubChem CID3406527
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18ClN3O5/c1-12-18(19(22)25(24-12)15-6-4-3-5-7-15)21(27)30-13(2)20(26)23-14-8-9-16-17(10-14)29-11-28-16/h3-10,13H,11H2,1-2H3,(H,23,26)
InChIKeyDNHSOAZINHLYLJ-UHFFFAOYSA-N
XLogP3.75
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate (CID 3406527) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
The InChIKey is DNHSOAZINHLYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-12-18(19(22)25(24-12)15-6-4-3-5-7-15)21(27)30-13(2)20(26)23-14-8-9-16-17(10-14)29-11-28-16/h3-10,13H,11H2,1-2H3,(H,23,26).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate has a molecular weight of 427.84 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 3406527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).