tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate

C22H28N6O4 — CID 136539801

IUPACtert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)=NN1c1ccccc1
InChIInChI=1S/C22H28N6O4/c1-22(2,3)32-20(30)17-13-16(26-28(17)15-7-5-4-6-8-15)19(29)27-11-9-14(10-12-27)18-23-21(31)25-24-18/h4-8,14,17H,9-13H2,1-3H3,(H2,23,24,25,31)
InChIKeyNPXGVSCRYPMMHU-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.78
Rot. Bonds4

About tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate

tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate (PubChem CID 136539801) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
PubChem CID136539801
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Nametert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)=NN1c1ccccc1
InChIInChI=1S/C22H28N6O4/c1-22(2,3)32-20(30)17-13-16(26-28(17)15-7-5-4-6-8-15)19(29)27-11-9-14(10-12-27)18-23-21(31)25-24-18/h4-8,14,17H,9-13H2,1-3H3,(H2,23,24,25,31)
InChIKeyNPXGVSCRYPMMHU-UHFFFAOYSA-N
XLogP1.78
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

tert-butyl 5-[(5-methyl-1H-1,2,4-triazol-3-yl)carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 166195320
3-[1-(4-phenyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 138002526
1-[5-(3-methylpyrrolidine-1-carbonyl)-2-phenyl-3,4-dihydropyrazol-3-yl]ethanone
CID 86878763
(3S)-5-(morpholine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 36619986
tert-butyl (3S)-5-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 97312989
3-[1-(1-oxo-3-phenyl-3,4-dihydroisochromene-6-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 167748283
tert-butyl (3S)-5-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 97310855
4-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-1,3-thiazol-2-one
CID 166239971
tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 97185504
5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-2-phenyl-4H-1,2,4-triazol-3-one
CID 137299501
3-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 138002521
3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136539667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate (CID 136539801) is tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate is CC(C)(C)OC(=O)C1CC(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)=NN1c1ccccc1.
What is the InChIKey of tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is NPXGVSCRYPMMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-22(2,3)32-20(30)17-13-16(26-28(17)15-7-5-4-6-8-15)19(29)27-11-9-14(10-12-27)18-23-21(31)25-24-18/h4-8,14,17H,9-13H2,1-3H3,(H2,23,24,25,31).
What are the key properties of tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 136539801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).