ethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate

C23H16FN7O5S — CID 170621836

IUPACethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)c3cnn(-c4ccc(F)cc4)c3n2)c1
InChIInChI=1S/C23H16FN7O5S/c1-2-36-22(33)13-9-10-29(12-13)23-27-19(26-21(32)17-7-8-18(37-17)31(34)35)16-11-25-30(20(16)28-23)15-5-3-14(24)4-6-15/h3-12H,2H2,1H3,(H,26,27,28,32)
InChIKeyINBGOWURDYTLJS-UHFFFAOYSA-N
MW521.49 g/mol
LogP4.14
Rot. Bonds7

About ethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate

ethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate (PubChem CID 170621836) has the molecular formula C23H16FN7O5S and a molecular weight of 521.49 g/mol. Its IUPAC name is ethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate
PubChem CID170621836
Molecular FormulaC23H16FN7O5S
Molecular Weight521.49 g/mol
Exact Mass521.09
IUPAC Nameethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)c3cnn(-c4ccc(F)cc4)c3n2)c1
InChIInChI=1S/C23H16FN7O5S/c1-2-36-22(33)13-9-10-29(12-13)23-27-19(26-21(32)17-7-8-18(37-17)31(34)35)16-11-25-30(20(16)28-23)15-5-3-14(24)4-6-15/h3-12H,2H2,1H3,(H,26,27,28,32)
InChIKeyINBGOWURDYTLJS-UHFFFAOYSA-N
XLogP4.14
TPSA147.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
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-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate (CID 170621836) is ethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate is CCOC(=O)c1ccn(-c2nc(NC(=O)c3ccc([N+](=O)[O-])s3)c3cnn(-c4ccc(F)cc4)c3n2)c1.
What is the InChIKey of ethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate?
The InChIKey is INBGOWURDYTLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN7O5S/c1-2-36-22(33)13-9-10-29(12-13)23-27-19(26-21(32)17-7-8-18(37-17)31(34)35)16-11-25-30(20(16)28-23)15-5-3-14(24)4-6-15/h3-12H,2H2,1H3,(H,26,27,28,32).
What are the key properties of ethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate?
ethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate has a molecular weight of 521.49 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-fluorophenyl)-4-[(5-nitrothiophene-2-carbonyl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]pyrrole-3-carboxylate is sourced from PubChem (CID 170621836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).