tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

C23H27ClF3N3O3 — CID 58267489

IUPACtert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(CC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2)c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClF3N3O3/c1-14(15-5-7-16(24)8-6-15)11-17(31)12-30-19-13-29(21(32)33-22(2,3)4)10-9-18(19)20(28-30)23(25,26)27/h5-8,14H,9-13H2,1-4H3
InChIKeyYQZAENHDRMZOAL-UHFFFAOYSA-N
MW485.93 g/mol
LogP5.61
Rot. Bonds5

About tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 58267489) has the molecular formula C23H27ClF3N3O3 and a molecular weight of 485.93 g/mol. Its IUPAC name is tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID58267489
Molecular FormulaC23H27ClF3N3O3
Molecular Weight485.93 g/mol
Exact Mass485.17
IUPAC Nametert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(CC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2)c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClF3N3O3/c1-14(15-5-7-16(24)8-6-15)11-17(31)12-30-19-13-29(21(32)33-22(2,3)4)10-9-18(19)20(28-30)23(25,26)27/h5-8,14H,9-13H2,1-4H3
InChIKeyYQZAENHDRMZOAL-UHFFFAOYSA-N
XLogP5.61
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 58267489) is tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is CC(CC(=O)Cn1nc(C(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is YQZAENHDRMZOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N3O3/c1-14(15-5-7-16(24)8-6-15)11-17(31)12-30-19-13-29(21(32)33-22(2,3)4)10-9-18(19)20(28-30)23(25,26)27/h5-8,14H,9-13H2,1-4H3.
What are the key properties of tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 485.93 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 58267489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).