tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

C26H30N6O2 — CID 90028518

IUPACtert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3[nH]cc(-c4cnn(Cc5ccccc5)c4)c3c2)CC1
InChIInChI=1S/C26H30N6O2/c1-26(2,3)34-25(33)31-11-9-30(10-12-31)21-13-22-23(16-28-24(22)27-15-21)20-14-29-32(18-20)17-19-7-5-4-6-8-19/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,27,28)
InChIKeyGSYAMRDVFKHQCI-UHFFFAOYSA-N
MW458.57 g/mol
LogP4.53
Rot. Bonds4

About tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (PubChem CID 90028518) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
PubChem CID90028518
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Nametert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cnc3[nH]cc(-c4cnn(Cc5ccccc5)c4)c3c2)CC1
InChIInChI=1S/C26H30N6O2/c1-26(2,3)34-25(33)31-11-9-30(10-12-31)21-13-22-23(16-28-24(22)27-15-21)20-14-29-32(18-20)17-19-7-5-4-6-8-19/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,27,28)
InChIKeyGSYAMRDVFKHQCI-UHFFFAOYSA-N
XLogP4.53
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[3-(1-benzylpyrazol-4-yl)-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 118523915
2-[4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]acetamide
CID 90029204
N-[[3-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]-2-hydroxyacetamide
CID 90028027
2-amino-N-[[4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methyl]acetamide
CID 90071324
tert-butyl 4-[3-[2-(1-benzylpyrazol-4-yl)acetyl]-1,2-oxazol-5-yl]piperazine-1-carboxylate
CID 159633497
3-(1-benzylpyrazol-4-yl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-1H-pyrrolo[2,3-b]pyridine
CID 72943450
[5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-piperazin-1-ylmethanone
CID 90028656
tert-butyl 4-[4-[3-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazine-1-carboxylate
CID 118523941
[5-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-(3-methoxyazetidin-1-yl)methanone
CID 90028335
tert-butyl 4-[5-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162749502
[4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-2-yl]-morpholin-4-ylmethanone
CID 90029963
4-[4-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-methylpiperazin-1-amine
CID 121366828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate (CID 90028518) is tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cnc3[nH]cc(-c4cnn(Cc5ccccc5)c4)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
The InChIKey is GSYAMRDVFKHQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-26(2,3)34-25(33)31-11-9-30(10-12-31)21-13-22-23(16-28-24(22)27-15-21)20-14-29-32(18-20)17-19-7-5-4-6-8-19/h4-8,13-16,18H,9-12,17H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate has a molecular weight of 458.57 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90028518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).