2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine

C84H66N18 — CID 139117430

IUPAC2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine
SMILESc1ccc(-c2ccn(Cc3cccc4c(Cn5ccc(-c6ccccn6)n5)cccc34)n2)nc1.c1ccc(-c2ccn(Cc3cccc4c(Cn5ccc(-c6ccccn6)n5)cccc34)n2)nc1.c1ccc(-c2ccn(Cc3cccc4c(Cn5ccc(-c6ccccn6)n5)cccc34)n2)nc1
InChIInChI=1S/3C28H22N6/c3*1-3-15-29-25(11-1)27-13-17-33(31-27)19-21-7-5-10-24-22(8-6-9-23(21)24)20-34-18-14-28(32-34)26-12-2-4-16-30-26/h3*1-18H,19-20H2
InChIKeyZTOXMTBYYYRZIL-UHFFFAOYSA-N
MW1327.58 g/mol
LogP16.36
Rot. Bonds18

About 2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine

2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine (PubChem CID 139117430) has the molecular formula C84H66N18 and a molecular weight of 1327.58 g/mol. Its IUPAC name is 2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine
PubChem CID139117430
Molecular FormulaC84H66N18
Molecular Weight1327.58 g/mol
Exact Mass1326.57
IUPAC Name2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine
SMILESc1ccc(-c2ccn(Cc3cccc4c(Cn5ccc(-c6ccccn6)n5)cccc34)n2)nc1.c1ccc(-c2ccn(Cc3cccc4c(Cn5ccc(-c6ccccn6)n5)cccc34)n2)nc1.c1ccc(-c2ccn(Cc3cccc4c(Cn5ccc(-c6ccccn6)n5)cccc34)n2)nc1
InChIInChI=1S/3C28H22N6/c3*1-3-15-29-25(11-1)27-13-17-33(31-27)19-21-7-5-10-24-22(8-6-9-23(21)24)20-34-18-14-28(32-34)26-12-2-4-16-30-26/h3*1-18H,19-20H2
InChIKeyZTOXMTBYYYRZIL-UHFFFAOYSA-N
XLogP16.36
TPSA184.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.58
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Related Compounds

Bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(iridium);bis(1-phenylisoquinoline);bis(2-phenylpyrazine)
CID 59010556
bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);bis(copper(1+));bis(iridium);bis(1-phenylisoquinoline);bis(3-pyridin-2-yl-4H-pyridin-4-ide)
CID 59010559
Bis(4-methyl-5-(2-methylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+);2-pyridin-2-ylpyridine
CID 140775454
4-(2,6-dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-[(E)-prop-1-enyl]-2,6-bis[4-[(E)-prop-1-enyl]-2-pyridinyl]pyridine;ruthenium(2+)
CID 153445638
4-(2,6-Dimethylphenyl)-2,6-bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;4-ethenyl-2,6-bis(4-ethenyl-2-pyridinyl)pyridine;ruthenium(2+)
CID 153445775
2-[3,4-Bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methyl-5-(2-methylphenyl)pyridine;bis(2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-3-methyl-5-phenylpyridine);carbanide;2-(4,5-dimethylpyrazol-2-id-3-yl)-4-methyl-5-(2-methylphenyl)pyridine;bis(2-(4,5-dimethylpyrazol-2-id-3-yl)-3-methyl-5-phenylpyridine);tris(osmium(4+))
CID 157201160
Carbanide;bis(5-(2,6-dimethylphenyl)-2-(5-methylpyrazol-2-id-3-yl)pyridine);bis(5-(2,6-dimethylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);osmium(2+);osmium(4+);bis(1-phenylphospholan-1-ium)
CID 157286080
Carbanide;2-(4-isocyano-3-methylpyrazol-1-id-5-yl)-4-methyl-5-(2-methylphenyl)pyridine;bis(2-(4-isocyano-3-methylpyrazol-1-id-5-yl)-3-methyl-5-phenylpyridine);5-[4-methyl-5-(2-methylphenyl)-2-pyridinyl]-3-(trifluoromethyl)pyrazol-1-ide-4-carbonitrile;bis(5-(3-methyl-5-phenyl-2-pyridinyl)-3-(trifluoromethyl)pyrazol-1-ide-4-carbonitrile);tris(osmium(4+))
CID 157316238
4-Tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-(3-phenylphenyl)benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;tris(iridium(3+));4-(2-methylpentan-2-yl)-2-[4-[2-[3-[2-[4-[5-(2-methylpentan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[4-[2-[3-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
CID 157440521
Bis(2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-5-(2,6-dimethylphenyl)pyridine);bis(2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methyl-5-(2-methylphenyl)pyridine);bis(2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-3-methyl-5-phenylpyridine);carbanide;bis(5-(2,6-dimethylphenyl)-2-(4,5-dimethylpyrazol-2-id-3-yl)pyridine);hexakis(dimethyl(phenyl)phosphanium);bis(2-(4,5-dimethylpyrazol-2-id-3-yl)-4-methyl-5-(2-methylphenyl)pyridine);bis(2-(4,5-dimethylpyrazol-2-id-3-yl)-3-methyl-5-phenylpyridine);tris(osmium(2+));tris(osmium(4+))
CID 157468191
copper;pentakis(3,5-bis(trifluoromethyl)pyrazol-1-ide);tetrakis(copper(1+));bis(N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline)
CID 157526811
CID 157669108
CID 157669108

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine?
The IUPAC name of 2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine (CID 139117430) is 2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine.
What is the SMILES notation for 2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine?
The canonical SMILES for 2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine is c1ccc(-c2ccn(Cc3cccc4c(Cn5ccc(-c6ccccn6)n5)cccc34)n2)nc1.c1ccc(-c2ccn(Cc3cccc4c(Cn5ccc(-c6ccccn6)n5)cccc34)n2)nc1.c1ccc(-c2ccn(Cc3cccc4c(Cn5ccc(-c6ccccn6)n5)cccc34)n2)nc1.
What is the InChIKey of 2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine?
The InChIKey is ZTOXMTBYYYRZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C28H22N6/c3*1-3-15-29-25(11-1)27-13-17-33(31-27)19-21-7-5-10-24-22(8-6-9-23(21)24)20-34-18-14-28(32-34)26-12-2-4-16-30-26/h3*1-18H,19-20H2.
What are the key properties of 2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine?
2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine has a molecular weight of 1327.58 g/mol, XLogP of 16.36, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-[(3-pyridin-2-ylpyrazol-1-yl)methyl]naphthalen-1-yl]methyl]pyrazol-3-yl]pyridine is sourced from PubChem (CID 139117430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).