ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate

C20H17N3O5 — CID 21092647

IUPACethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(N)cc1-2
InChIInChI=1S/C20H17N3O5/c1-2-25-20(24)18-14-9-26-15-5-3-11(21)7-13(15)19(14)23(22-18)12-4-6-16-17(8-12)28-10-27-16/h3-8H,2,9-10,21H2,1H3
InChIKeyVQMCEKGMVPIGPT-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.92
Rot. Bonds3

About ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate

ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 21092647) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID21092647
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Nameethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(N)cc1-2
InChIInChI=1S/C20H17N3O5/c1-2-25-20(24)18-14-9-26-15-5-3-11(21)7-13(15)19(14)23(22-18)12-4-6-16-17(8-12)28-10-27-16/h3-8H,2,9-10,21H2,1H3
InChIKeyVQMCEKGMVPIGPT-UHFFFAOYSA-N
XLogP2.92
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-8-[(3-hydroxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10116908
1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-4-methoxybenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10118767
5-Acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydro-1h-pyrazolo[4,3-c]quinoline-3-carboxamide acetate
CID 10138855
8-Amino-1-[1,3-benzodioxol-5-yl]-1,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide
CID 10154873
8-[(4-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10164174
1-(1,3-benzodioxol-5-yl)-8-[[2-chloro-5-(dimethylamino)benzoyl]amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10186842
8-[(5-amino-2-chlorobenzoyl)amino]-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10228992
1-(1,3-benzodioxol-5-yl)-8-[(2-chlorobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10299984
[3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate
CID 10143017
ethyl 1-(4-aminosulfanylperoxyphenyl)-8-fluoro-4H-chromeno[3,4-d]pyrazole-3-carboxylate
CID 10158914
1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10228658
5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4H-pyrazolo[4,5-c]quinoline-3-carboxamide
CID 10138856

Frequently Asked Questions

What is the IUPAC name of ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate (CID 21092647) is ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc(N)cc1-2.
What is the InChIKey of ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is VQMCEKGMVPIGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-2-25-20(24)18-14-9-26-15-5-3-11(21)7-13(15)19(14)23(22-18)12-4-6-16-17(8-12)28-10-27-16/h3-8H,2,9-10,21H2,1H3.
What are the key properties of ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 21092647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).