1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine

C22H26N8O2S — CID 72715453

IUPAC1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine
SMILESCS(=O)(=O)CCn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)cn1
InChIInChI=1S/C22H26N8O2S/c1-33(31,32)11-10-29-16-18(15-25-29)19-12-20-17(13-24-19)14-26-30(20)22-5-2-4-21(27-22)28-8-3-6-23-7-9-28/h2,4-5,12-16,23H,3,6-11H2,1H3
InChIKeyNCCOUWIBICXQSL-UHFFFAOYSA-N
MW466.57 g/mol
LogP1.52
Rot. Bonds6

About 1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine

1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine (PubChem CID 72715453) has the molecular formula C22H26N8O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is 1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine
PubChem CID72715453
Molecular FormulaC22H26N8O2S
Molecular Weight466.57 g/mol
Exact Mass466.19
IUPAC Name1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine
SMILESCS(=O)(=O)CCn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)cn1
InChIInChI=1S/C22H26N8O2S/c1-33(31,32)11-10-29-16-18(15-25-29)19-12-20-17(13-24-19)14-26-30(20)22-5-2-4-21(27-22)28-8-3-6-23-7-9-28/h2,4-5,12-16,23H,3,6-11H2,1H3
InChIKeyNCCOUWIBICXQSL-UHFFFAOYSA-N
XLogP1.52
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine?
The IUPAC name of 1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine (CID 72715453) is 1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine.
What is the SMILES notation for 1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine?
The canonical SMILES for 1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine is CS(=O)(=O)CCn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCNCC3)n2)cn1.
What is the InChIKey of 1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine?
The InChIKey is NCCOUWIBICXQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2S/c1-33(31,32)11-10-29-16-18(15-25-29)19-12-20-17(13-24-19)14-26-30(20)22-5-2-4-21(27-22)28-8-3-6-23-7-9-28/h2,4-5,12-16,23H,3,6-11H2,1H3.
What are the key properties of 1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine?
1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine has a molecular weight of 466.57 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-6-[1-(2-methylsulfonylethyl)pyrazol-4-yl]pyrazolo[4,3-c]pyridine is sourced from PubChem (CID 72715453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).