5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile

C18H22N6 — CID 171334133

IUPAC5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCN(Cc3n[nH]c4c3CCCC4)CC2)cn1
InChIInChI=1S/C18H22N6/c19-11-14-5-6-15(12-20-14)24-9-7-23(8-10-24)13-18-16-3-1-2-4-17(16)21-22-18/h5-6,12H,1-4,7-10,13H2,(H,21,22)
InChIKeyXAYOOUSLTYJDLM-UHFFFAOYSA-N
MW322.42 g/mol
LogP1.88
Rot. Bonds3

About 5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile

5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 171334133) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile
PubChem CID171334133
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2CCN(Cc3n[nH]c4c3CCCC4)CC2)cn1
InChIInChI=1S/C18H22N6/c19-11-14-5-6-15(12-20-14)24-9-7-23(8-10-24)13-18-16-3-1-2-4-17(16)21-22-18/h5-6,12H,1-4,7-10,13H2,(H,21,22)
InChIKeyXAYOOUSLTYJDLM-UHFFFAOYSA-N
XLogP1.88
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile (CID 171334133) is 5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile is N#Cc1ccc(N2CCN(Cc3n[nH]c4c3CCCC4)CC2)cn1.
What is the InChIKey of 5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile?
The InChIKey is XAYOOUSLTYJDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c19-11-14-5-6-15(12-20-14)24-9-7-23(8-10-24)13-18-16-3-1-2-4-17(16)21-22-18/h5-6,12H,1-4,7-10,13H2,(H,21,22).
What are the key properties of 5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile?
5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 322.42 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 171334133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).