benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

C35H28Cl2FN5O3 — CID 11714427

IUPACbenzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)OCc1ccccc1)C/C2=C\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C35H28Cl2FN5O3/c1-22(30-9-5-6-16-39-30)40-34(44)32-28-20-42(35(45)46-21-24-7-3-2-4-8-24)19-25(17-23-10-13-27(38)14-11-23)33(28)43(41-32)31-15-12-26(36)18-29(31)37/h2-18,22H,19-21H2,1H3,(H,40,44)/b25-17+
InChIKeyLBUMVUUMUPNXNU-KOEQRZSOSA-N
MW656.55 g/mol
LogP7.90
Rot. Bonds7

About benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate

benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 11714427) has the molecular formula C35H28Cl2FN5O3 and a molecular weight of 656.55 g/mol. Its IUPAC name is benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID11714427
Molecular FormulaC35H28Cl2FN5O3
Molecular Weight656.55 g/mol
Exact Mass655.16
IUPAC Namebenzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
SMILESCC(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)OCc1ccccc1)C/C2=C\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C35H28Cl2FN5O3/c1-22(30-9-5-6-16-39-30)40-34(44)32-28-20-42(35(45)46-21-24-7-3-2-4-8-24)19-25(17-23-10-13-27(38)14-11-23)33(28)43(41-32)31-15-12-26(36)18-29(31)37/h2-18,22H,19-21H2,1H3,(H,40,44)/b25-17+
InChIKeyLBUMVUUMUPNXNU-KOEQRZSOSA-N
XLogP7.90
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.55
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate (CID 11714427) is benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is CC(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CN(C(=O)OCc1ccccc1)C/C2=C\c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is LBUMVUUMUPNXNU-KOEQRZSOSA-N. The full InChI is InChI=1S/C35H28Cl2FN5O3/c1-22(30-9-5-6-16-39-30)40-34(44)32-28-20-42(35(45)46-21-24-7-3-2-4-8-24)19-25(17-23-10-13-27(38)14-11-23)33(28)43(41-32)31-15-12-26(36)18-29(31)37/h2-18,22H,19-21H2,1H3,(H,40,44)/b25-17+.
What are the key properties of benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate?
benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 656.55 g/mol, XLogP of 7.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(1-pyridin-2-ylethylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 11714427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).