ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate

C28H22N6O6S — CID 73346178

IUPACethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1sc(N(C)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H22N6O6S/c1-3-40-27(35)21-17-32(22-15-14-20(33(36)37)16-23(22)34(38)39)30-25(21)26-24(18-10-6-4-7-11-18)29-28(41-26)31(2)19-12-8-5-9-13-19/h4-17H,3H2,1-2H3
InChIKeyIQELCXSYPPQONV-UHFFFAOYSA-N
MW570.59 g/mol
LogP6.42
Rot. Bonds9

About ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate

ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate (PubChem CID 73346178) has the molecular formula C28H22N6O6S and a molecular weight of 570.59 g/mol. Its IUPAC name is ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate
PubChem CID73346178
Molecular FormulaC28H22N6O6S
Molecular Weight570.59 g/mol
Exact Mass570.13
IUPAC Nameethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1sc(N(C)c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C28H22N6O6S/c1-3-40-27(35)21-17-32(22-15-14-20(33(36)37)16-23(22)34(38)39)30-25(21)26-24(18-10-6-4-7-11-18)29-28(41-26)31(2)19-12-8-5-9-13-19/h4-17H,3H2,1-2H3
InChIKeyIQELCXSYPPQONV-UHFFFAOYSA-N
XLogP6.42
TPSA146.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500570.59
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate (CID 73346178) is ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1sc(N(C)c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate?
The InChIKey is IQELCXSYPPQONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O6S/c1-3-40-27(35)21-17-32(22-15-14-20(33(36)37)16-23(22)34(38)39)30-25(21)26-24(18-10-6-4-7-11-18)29-28(41-26)31(2)19-12-8-5-9-13-19/h4-17H,3H2,1-2H3.
What are the key properties of ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate?
ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate has a molecular weight of 570.59 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dinitrophenyl)-3-[2-(N-methylanilino)-4-phenyl-1,3-thiazol-5-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 73346178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).