3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

C20H22N8 — CID 122196350

IUPAC3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCn1cc(-c2cc3c(-c4cccc(N5CCCNCC5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C20H22N8/c1-27-13-14(11-23-27)17-10-15-18(12-22-17)25-26-20(15)16-4-2-5-19(24-16)28-8-3-6-21-7-9-28/h2,4-5,10-13,21H,3,6-9H2,1H3,(H,25,26)
InChIKeyPAKQZSJYQOIVOH-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.22
Rot. Bonds3

About 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine

3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (PubChem CID 122196350) has the molecular formula C20H22N8 and a molecular weight of 374.45 g/mol. Its IUPAC name is 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
PubChem CID122196350
Molecular FormulaC20H22N8
Molecular Weight374.45 g/mol
Exact Mass374.20
IUPAC Name3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
SMILESCn1cc(-c2cc3c(-c4cccc(N5CCCNCC5)n4)n[nH]c3cn2)cn1
InChIInChI=1S/C20H22N8/c1-27-13-14(11-23-27)17-10-15-18(12-22-17)25-26-20(15)16-4-2-5-19(24-16)28-8-3-6-21-7-9-28/h2,4-5,10-13,21H,3,6-9H2,1H3,(H,25,26)
InChIKeyPAKQZSJYQOIVOH-UHFFFAOYSA-N
XLogP2.22
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine (CID 122196350) is 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is Cn1cc(-c2cc3c(-c4cccc(N5CCCNCC5)n4)n[nH]c3cn2)cn1.
What is the InChIKey of 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is PAKQZSJYQOIVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8/c1-27-13-14(11-23-27)17-10-15-18(12-22-17)25-26-20(15)16-4-2-5-19(24-16)28-8-3-6-21-7-9-28/h2,4-5,10-13,21H,3,6-9H2,1H3,(H,25,26).
What are the key properties of 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine?
3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 374.45 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 122196350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).