3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

C20H21BrN8 — CID 71253335

IUPAC3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCCn1cc(-c2cc3c(-c4ccc(Br)c(N5CCNCC5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C20H21BrN8/c1-2-29-12-13(10-24-29)17-9-14-18(11-23-17)26-27-19(14)16-4-3-15(21)20(25-16)28-7-5-22-6-8-28/h3-4,9-12,22H,2,5-8H2,1H3,(H,26,27)
InChIKeyQYONTMXDPFWFPN-UHFFFAOYSA-N
MW453.35 g/mol
LogP3.08
Rot. Bonds4

About 3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 71253335) has the molecular formula C20H21BrN8 and a molecular weight of 453.35 g/mol. Its IUPAC name is 3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID71253335
Molecular FormulaC20H21BrN8
Molecular Weight453.35 g/mol
Exact Mass452.11
IUPAC Name3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCCn1cc(-c2cc3c(-c4ccc(Br)c(N5CCNCC5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C20H21BrN8/c1-2-29-12-13(10-24-29)17-9-14-18(11-23-17)26-27-19(14)16-4-3-15(21)20(25-16)28-7-5-22-6-8-28/h3-4,9-12,22H,2,5-8H2,1H3,(H,26,27)
InChIKeyQYONTMXDPFWFPN-UHFFFAOYSA-N
XLogP3.08
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (CID 71253335) is 3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is CCn1cc(-c2cc3c(-c4ccc(Br)c(N5CCNCC5)n4)n[nH]c3cn2)cn1.
What is the InChIKey of 3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is QYONTMXDPFWFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN8/c1-2-29-12-13(10-24-29)17-9-14-18(11-23-17)26-27-19(14)16-4-3-15(21)20(25-16)28-7-5-22-6-8-28/h3-4,9-12,22H,2,5-8H2,1H3,(H,26,27).
What are the key properties of 3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 453.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-6-piperazin-1-yl-2-pyridinyl)-5-(1-ethylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 71253335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).