ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

C19H15N3O4S — CID 66578741

IUPACethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2c1CSc1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C19H15N3O4S/c1-2-26-19(23)17-15-11-27-16-9-8-13(22(24)25)10-14(16)18(15)21(20-17)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyIJOJWBFFPHPUNP-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.23
Rot. Bonds4

About ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate

ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (PubChem CID 66578741) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
PubChem CID66578741
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Nameethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c2c1CSc1ccc([N+](=O)[O-])cc1-2
InChIInChI=1S/C19H15N3O4S/c1-2-26-19(23)17-15-11-27-16-9-8-13(22(24)25)10-14(16)18(15)21(20-17)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyIJOJWBFFPHPUNP-UHFFFAOYSA-N
XLogP4.23
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl 8-(2-methoxyethoxymethoxymethyl)-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 54501406
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
ethyl 1-(3-methylsulfanylphenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66580766
ethyl 1-(4-fluorophenyl)-5-methylsulfonyl-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
CID 21092641
ethyl 4-[(4-nitrobenzoyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839286
ethyl 5-acetyl-1-(1,3-benzodioxol-5-yl)-8-nitro-4H-pyrazolo[4,5-c]quinoline-3-carboxylate
CID 21092643
ethyl 4-[(tert-butylamino)methyl]-5-(4-nitrophenyl)-1-phenylpyrazole-3-carboxylate
CID 162643594
ethyl 1-(4-fluorophenyl)-6-[(4-nitrophenyl)methylidene]-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 45115346
methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate
CID 57412371
ethyl 5-(hydroxymethyl)-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylate
CID 54461559
ethyl 5-methyl-2-(3-nitrophenyl)triazole-4-carboxylate
CID 139830158
ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7588646

Frequently Asked Questions

What is the IUPAC name of ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The IUPAC name of ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate (CID 66578741) is ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c2c1CSc1ccc([N+](=O)[O-])cc1-2.
What is the InChIKey of ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
The InChIKey is IJOJWBFFPHPUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-2-26-19(23)17-15-11-27-16-9-8-13(22(24)25)10-14(16)18(15)21(20-17)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate?
ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-nitro-1-phenyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 66578741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).