ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate

C19H16N4O7 — CID 55753619

IUPACethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O7/c1-2-29-19(24)18-17(30-12-13-4-3-5-16(10-13)23(27)28)11-21(20-18)14-6-8-15(9-7-14)22(25)26/h3-11H,2,12H2,1H3
InChIKeyGWRYVBLNDXNDEG-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.44
Rot. Bonds8

About ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate

ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate (PubChem CID 55753619) has the molecular formula C19H16N4O7 and a molecular weight of 412.36 g/mol. Its IUPAC name is ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
PubChem CID55753619
Molecular FormulaC19H16N4O7
Molecular Weight412.36 g/mol
Exact Mass412.10
IUPAC Nameethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16N4O7/c1-2-29-19(24)18-17(30-12-13-4-3-5-16(10-13)23(27)28)11-21(20-18)14-6-8-15(9-7-14)22(25)26/h3-11H,2,12H2,1H3
InChIKeyGWRYVBLNDXNDEG-UHFFFAOYSA-N
XLogP3.44
TPSA139.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.44
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

ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
ethyl 4-[(3-nitrophenyl)methoxy]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 7588646
ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46457820
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(propan-2-ylamino)ethoxy]pyrazole-3-carboxylate
CID 55697793
ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 56520701
ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55753678
ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46457928
(4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703381
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate
CID 46484270
ethyl 2-[(3-fluorophenyl)methoxy]-5-nitrobenzoate
CID 170872010
ethyl 1-phenyl-4-[(4-pyrazol-1-ylphenyl)methoxy]pyrazole-3-carboxylate
CID 56528108
ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753448

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate (CID 55753619) is ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate?
The InChIKey is GWRYVBLNDXNDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O7/c1-2-29-19(24)18-17(30-12-13-4-3-5-16(10-13)23(27)28)11-21(20-18)14-6-8-15(9-7-14)22(25)26/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate?
ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate has a molecular weight of 412.36 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate is sourced from PubChem (CID 55753619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).