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

C23H27ClF3N3O3 — CID 58267651

IUPACtert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(CC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2)c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClF3N3O3/c1-14(15-5-7-16(24)8-6-15)11-17(31)12-30-19-9-10-29(21(32)33-22(2,3)4)13-18(19)20(28-30)23(25,26)27/h5-8,14H,9-13H2,1-4H3
InChIKeyUYRRXAYYAZMVCN-UHFFFAOYSA-N
MW485.93 g/mol
LogP5.61
Rot. Bonds5

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

tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 58267651) 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)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID58267651
Molecular FormulaC23H27ClF3N3O3
Molecular Weight485.93 g/mol
Exact Mass485.17
IUPAC Nametert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(CC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2)c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClF3N3O3/c1-14(15-5-7-16(24)8-6-15)11-17(31)12-30-19-9-10-29(21(32)33-22(2,3)4)13-18(19)20(28-30)23(25,26)27/h5-8,14H,9-13H2,1-4H3
InChIKeyUYRRXAYYAZMVCN-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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Related Compounds

1-[1-[(4-chloro-3-fluorophenyl)methyl]-3-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533080
1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)-N-methylpiperidine-4-carboxamide
CID 16128356
1-[2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-4-(4-chloro-phenyl)-piperidine-4-carboxylic acid diethylamide
CID 16128357
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(4-chloro-phenyl)-4-(pyrrolidine-1-carbonyl)-piperidin-1-yl]-ethanone
CID 16128358
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(4-chloro-phenyl)-4-(piperidine-1-carbonyl)-piperidin-1-yl]-ethanone
CID 16128434
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(4-chloro-phenyl)-4-(4-methyl-piperazine-1-carbonyl)-piperidin-1-yl]-ethanone
CID 16128436
1h-Pyrazolo[4,3-c]pyridine,5-acetyl-1-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-
CID 57017311
1-[1-[2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-phenylpiperidin-4-yl]butan-1-one
CID 57805557
1-(4-Acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57805560
1-[1-[2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-phenylpiperidin-4-yl]propan-1-one
CID 57805569
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-isocyanopiperidin-1-yl]ethanone
CID 57805575
1-[2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetyl]-4-(4-chloro-phenyl)-piperidine-4-carboxylic acid amide
CID 57805577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 58267651) is tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(CC(=O)Cn1nc(C(F)(F)F)c2c1CCN(C(=O)OC(C)(C)C)C2)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is UYRRXAYYAZMVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF3N3O3/c1-14(15-5-7-16(24)8-6-15)11-17(31)12-30-19-9-10-29(21(32)33-22(2,3)4)13-18(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)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-[4-(4-chlorophenyl)-2-oxopentyl]-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-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)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 58267651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).