tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate

C30H32Cl2FN5O3 — CID 24852902

IUPACtert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c2/C1=C\c1ccc(F)cc1
InChIInChI=1S/C30H32Cl2FN5O3/c1-30(2,3)41-29(40)37-16-13-22-26(28(39)35-36-14-5-4-6-15-36)34-38(24-12-9-20(31)18-23(24)32)27(22)25(37)17-19-7-10-21(33)11-8-19/h7-12,17-18H,4-6,13-16H2,1-3H3,(H,35,39)/b25-17+
InChIKeyXQGRTLAWNHERRZ-KOEQRZSOSA-N
MW600.52 g/mol
LogP6.74
Rot. Bonds4

About tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 24852902) has the molecular formula C30H32Cl2FN5O3 and a molecular weight of 600.52 g/mol. Its IUPAC name is tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID24852902
Molecular FormulaC30H32Cl2FN5O3
Molecular Weight600.52 g/mol
Exact Mass599.19
IUPAC Nametert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c2/C1=C\c1ccc(F)cc1
InChIInChI=1S/C30H32Cl2FN5O3/c1-30(2,3)41-29(40)37-16-13-22-26(28(39)35-36-14-5-4-6-15-36)34-38(24-12-9-20(31)18-23(24)32)27(22)25(37)17-19-7-10-21(33)11-8-19/h7-12,17-18H,4-6,13-16H2,1-3H3,(H,35,39)/b25-17+
InChIKeyXQGRTLAWNHERRZ-KOEQRZSOSA-N
XLogP6.74
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.52
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate with MolForge

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Related Compounds

1-(2,4-dichlorophenyl)-8-[(4-fluorophenyl)methylidene]-N-piperidin-1-yl-4,5,6,7-tetrahydropyrazolo[4,5-d]azepine-3-carboxamide
CID 67391152
methyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 11692548
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,5-dioxo-N-piperidin-1-yl-4H-thiopyrano[3,4-d]pyrazole-3-carboxamide
CID 73126568
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-methylsulfonyl-N-piperidin-1-yl-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxamide
CID 11685644
1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-N-(4-hydroxypiperidin-1-yl)-5,6-dihydro-4H-indazole-3-carboxamide
CID 73232848
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrazolo[4,5-c]pyridine-3-carboxylic acid
CID 58629493
tert-butyl 1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-[hydroxy(piperidin-1-yl)carbamoyl]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 123523387
[(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazol-3-yl] N-piperidin-1-ylcarbamate
CID 68532425
(7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-5,6-dihydro-4H-indazole-3-carboxylic acid
CID 59836254
8-[(4-chlorophenyl)methylidene]-1-(2,5-dichlorophenyl)-N-piperidin-1-yl-4,5,6,7-tetrahydrocyclohepta[d]pyrazole-3-carboxamide
CID 66614764
methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylcarbamoyl)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-4,6-dihydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 66881999
(7E)-1-(2,4-dichlorophenyl)-5-N-ethyl-7-[(4-methoxyphenyl)methylidene]-3-N-piperidin-1-yl-4,6-dihydropyrazolo[4,5-c]pyridine-3,5-dicarboxamide
CID 11599571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 24852902) is tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c2/C1=C\c1ccc(F)cc1.
What is the InChIKey of tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is XQGRTLAWNHERRZ-KOEQRZSOSA-N. The full InChI is InChI=1S/C30H32Cl2FN5O3/c1-30(2,3)41-29(40)37-16-13-22-26(28(39)35-36-14-5-4-6-15-36)34-38(24-12-9-20(31)18-23(24)32)27(22)25(37)17-19-7-10-21(33)11-8-19/h7-12,17-18H,4-6,13-16H2,1-3H3,(H,35,39)/b25-17+.
What are the key properties of tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 600.52 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7E)-1-(2,4-dichlorophenyl)-7-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylcarbamoyl)-4,5-dihydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 24852902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).