tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate

C24H29ClN4O3 — CID 69356093

IUPACtert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2NC(=O)C(c3ccc(Cl)cc3)C2c2ccncc2)CC1
InChIInChI=1S/C24H29ClN4O3/c1-24(2,3)32-23(31)28-14-10-19(11-15-28)29-21(17-8-12-26-13-9-17)20(22(30)27-29)16-4-6-18(25)7-5-16/h4-9,12-13,19-21H,10-11,14-15H2,1-3H3,(H,27,30)
InChIKeyQEOSUAWSTQWTCH-UHFFFAOYSA-N
MW456.97 g/mol
LogP4.31
Rot. Bonds3

About tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate (PubChem CID 69356093) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate
PubChem CID69356093
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC Nametert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2NC(=O)C(c3ccc(Cl)cc3)C2c2ccncc2)CC1
InChIInChI=1S/C24H29ClN4O3/c1-24(2,3)32-23(31)28-14-10-19(11-15-28)29-21(17-8-12-26-13-9-17)20(22(30)27-29)16-4-6-18(25)7-5-16/h4-9,12-13,19-21H,10-11,14-15H2,1-3H3,(H,27,30)
InChIKeyQEOSUAWSTQWTCH-UHFFFAOYSA-N
XLogP4.31
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylic acid
CID 22277995
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-3,3a,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate
CID 90969331
tert-butyl 3-(4-chlorophenyl)-2-cyclooctyl-1,3,4,5,7,8-hexahydropyrazolo[3,4-d]azepine-6-carboxylate
CID 67269146
tert-butyl (2S,3S)-3-amino-2-(4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671019
tert-butyl 4-[3-(4-chlorophenyl)-2-methyl-3,4-dihydropyrazol-5-yl]piperidine-1-carboxylate
CID 123907803
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl (3R,4R)-3-amino-4-pyridin-4-ylpiperidine-1-carboxylate
CID 97357623
1-O-tert-butyl 4-O-methyl (5R)-5-(4-chlorophenyl)-1,4-diazocane-1,4-dicarboxylate
CID 58295133

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate (CID 69356093) is tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2NC(=O)C(c3ccc(Cl)cc3)C2c2ccncc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is QEOSUAWSTQWTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-24(2,3)32-23(31)28-14-10-19(11-15-28)29-21(17-8-12-26-13-9-17)20(22(30)27-29)16-4-6-18(25)7-5-16/h4-9,12-13,19-21H,10-11,14-15H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 456.97 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-chlorophenyl)-3-oxo-5-pyridin-4-ylpyrazolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69356093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).