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

C20H15N3O7 — CID 21092639

IUPACethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C20H15N3O7/c1-2-27-20(24)18-14-9-28-15-5-4-12(23(25)26)7-13(15)19(14)22(21-18)11-3-6-16-17(8-11)30-10-29-16/h3-8H,2,9-10H2,1H3
InChIKeyNCMGOWVPULEHEI-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.25
Rot. Bonds4

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

ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 21092639) has the molecular formula C20H15N3O7 and a molecular weight of 409.35 g/mol. Its IUPAC name is ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID21092639
Molecular FormulaC20H15N3O7
Molecular Weight409.35 g/mol
Exact Mass409.09
IUPAC Nameethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C20H15N3O7/c1-2-27-20(24)18-14-9-28-15-5-4-12(23(25)26)7-13(15)19(14)22(21-18)11-3-6-16-17(8-11)30-10-29-16/h3-8H,2,9-10H2,1H3
InChIKeyNCMGOWVPULEHEI-UHFFFAOYSA-N
XLogP3.25
TPSA114.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-Amino-1-[1,3-benzodioxol-5-yl]-1,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide
CID 10154873
[3-[[1-(1,3-benzodioxol-5-yl)-3-carbamoyl-4H-chromeno[3,4-d]pyrazol-8-yl]carbamoyl]-2-methylphenyl] acetate
CID 10143017
1-(1,3-benzodioxol-5-yl)-8-[(3-methoxy-2-methylbenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10228658
ethyl 8-fluoro-1-phenyl-4H-chromeno[3,4-d]pyrazole-3-carboxylate
CID 71194902
1-(1,3-benzodioxol-5-yl)-8-[(2-chloro-5-nitrobenzoyl)amino]-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 10230348
1-[1-(1,3-Benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazol-3-yl]ethanone
CID 20755462
1-(1,3-benzodioxol-5-yl)-4H-chromeno[3,4-d]pyrazole-3-carbohydrazide
CID 21092624
ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydro-1H-pyrazolo[4,3-c]quinoline-3-carboxylate
CID 21092643
ethyl 5-acetyl-8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazolo[4,3-c]quinoline-3-carboxylate
CID 21092645
Ethyl 8-amino-1-[1,3-benzodioxol-5-yl]-1,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylate
CID 21092647
Ethyl 8-amino-1-(1,3-benzodioxol-5-yl)-4,5-dihydrobenzo[g]indazole-3-carboxylate
CID 22592518
Ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4,5-dihydrobenzo[g]indazole-3-carboxylate
CID 22592528

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate (CID 21092639) is ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1COc1ccc([N+](=O)[O-])cc1-2.
What is the InChIKey of ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is NCMGOWVPULEHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O7/c1-2-27-20(24)18-14-9-28-15-5-4-12(23(25)26)7-13(15)19(14)22(21-18)11-3-6-16-17(8-11)30-10-29-16/h3-8H,2,9-10H2,1H3.
What are the key properties of ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 409.35 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzodioxol-5-yl)-8-nitro-4H-chromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 21092639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).