tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate

C18H26N4O4 — CID 166625789

IUPACtert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2cc3c(n2)CCCC3=O)CC1
InChIInChI=1S/C18H26N4O4/c1-18(2,3)26-17(25)21-9-7-20(8-10-21)16(24)12-22-11-13-14(19-22)5-4-6-15(13)23/h11H,4-10,12H2,1-3H3
InChIKeyZKAGRQYERXNTDF-UHFFFAOYSA-N
MW362.43 g/mol
LogP1.48
Rot. Bonds2

About tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate (PubChem CID 166625789) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate
PubChem CID166625789
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Nametert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cn2cc3c(n2)CCCC3=O)CC1
InChIInChI=1S/C18H26N4O4/c1-18(2,3)26-17(25)21-9-7-20(8-10-21)16(24)12-22-11-13-14(19-22)5-4-6-15(13)23/h11H,4-10,12H2,1-3H3
InChIKeyZKAGRQYERXNTDF-UHFFFAOYSA-N
XLogP1.48
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(4,5,6,7-tetrahydro-2H-indazol-2-ylacetyl)piperazine-1-carboxylate
CID 3237937
tert-butyl 1-methyl-4-oxo-1H,4H,5H,6H,7H-pyrazolo(3,4-c)pyridine-6-carboxylate
CID 69346852
tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-1-yl)acetyl]piperazine-1-carboxylate
CID 166626546
2-(2-oxo-2-piperazin-1-ylethyl)-6,7-dihydro-5H-indazol-4-one
CID 166635651
3-(1-Methylbutyl)-8-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70788372
1,9-Dimethyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylcarbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 72929751
Tert-butyl 2'-isopropyl-7'-oxo-2',4',6',7'-tetrahydrospiro[piperidine-4,5'-pyrazolo[3,4-c]pyridine]-1-carboxylate
CID 67491432
Tert-butyl 2'-(tert-butyl)-7'-oxo-2',4',6',7'-tetrahydrospiro[piperidine-4,5'-pyrazolo[3,4-c]pyridine]-1-carboxylate
CID 67491594
1-Ethoxycarbonyl-4-oxo-4,5,6,7-tetrahydroindazole
CID 129788094
2,2,2-Trifluoroethyl 4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carbonyl)piperazine-1-carboxylate
CID 92117087
tert-butyl (6S)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 157585885
1-(1,5-dimethylpyrazole-4-carbonyl)-N-(1-ethylpiperidin-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 47087163

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate (CID 166625789) is tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cn2cc3c(n2)CCCC3=O)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is ZKAGRQYERXNTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-18(2,3)26-17(25)21-9-7-20(8-10-21)16(24)12-22-11-13-14(19-22)5-4-6-15(13)23/h11H,4-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-oxo-6,7-dihydro-5H-indazol-2-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 166625789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).