6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile

C23H15N9 — CID 155561646

IUPAC6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1
InChIInChI=1S/C23H15N9/c24-11-15-1-4-18(25-12-15)14-31-22(7-8-27-31)16-3-6-20-23(9-16)32(30-29-20)19-5-2-17-13-26-28-21(17)10-19/h1-10,12-13H,14H2,(H,26,28)
InChIKeyCMEXOVQOSRSISA-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.48
Rot. Bonds4

About 6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile

6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 155561646) has the molecular formula C23H15N9 and a molecular weight of 417.44 g/mol. Its IUPAC name is 6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID155561646
Molecular FormulaC23H15N9
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1
InChIInChI=1S/C23H15N9/c24-11-15-1-4-18(25-12-15)14-31-22(7-8-27-31)16-3-6-20-23(9-16)32(30-29-20)19-5-2-17-13-26-28-21(17)10-19/h1-10,12-13H,14H2,(H,26,28)
InChIKeyCMEXOVQOSRSISA-UHFFFAOYSA-N
XLogP3.48
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile (CID 155561646) is 6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile is N#Cc1ccc(Cn2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)nc1.
What is the InChIKey of 6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is CMEXOVQOSRSISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N9/c24-11-15-1-4-18(25-12-15)14-31-22(7-8-27-31)16-3-6-20-23(9-16)32(30-29-20)19-5-2-17-13-26-28-21(17)10-19/h1-10,12-13H,14H2,(H,26,28).
What are the key properties of 6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile?
6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 417.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-[3-(1H-indazol-6-yl)benzotriazol-5-yl]pyrazol-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 155561646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).