3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine

C32H38N10 — CID 139148194

IUPAC3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine
SMILESCc1cc(C)n(C(c2cccnc2)n2nc(C)cc2C)n1.Cc1cc(C)n(C(c2cccnc2)n2nc(C)cc2C)n1
InChIInChI=1S/2C16H19N5/c2*1-11-8-13(3)20(18-11)16(15-6-5-7-17-10-15)21-14(4)9-12(2)19-21/h2*5-10,16H,1-4H3
InChIKeyINCYSECHKJTEJK-UHFFFAOYSA-N
MW562.73 g/mol
LogP5.61
Rot. Bonds6

About 3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine

3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine (PubChem CID 139148194) has the molecular formula C32H38N10 and a molecular weight of 562.73 g/mol. Its IUPAC name is 3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine.

Molecular Properties

Compound Name3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine
PubChem CID139148194
Molecular FormulaC32H38N10
Molecular Weight562.73 g/mol
Exact Mass562.33
IUPAC Name3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine
SMILESCc1cc(C)n(C(c2cccnc2)n2nc(C)cc2C)n1.Cc1cc(C)n(C(c2cccnc2)n2nc(C)cc2C)n1
InChIInChI=1S/2C16H19N5/c2*1-11-8-13(3)20(18-11)16(15-6-5-7-17-10-15)21-14(4)9-12(2)19-21/h2*5-10,16H,1-4H3
InChIKeyINCYSECHKJTEJK-UHFFFAOYSA-N
XLogP5.61
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.73
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

US10189845, Example 135
CID 121390915
US10189845, Example 35
CID 121391094
8-[4-[Di(pyrazol-1-yl)methyl]phenyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 168306428
2-[Bis(3-phenylpyrazol-1-yl)methyl]pyridine
CID 46919838
2,6-Bis[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine
CID 102040927
3-[2-[(3-Methylpiperidin-1-yl)methyl]pyrazol-3-yl]pyridine
CID 56822813
4-[Fluoro-[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]pyridine;4-[[4-fluoro-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]pyridine;4-[[3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]pyridine
CID 164091473
2-[Bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine
CID 15246044
2-[Bis(3-tert-butylpyrazol-1-yl)methyl]pyridine
CID 46918448
N,N-bis(3,5-dimethylpyrazol-1-ylmethyl)aminomethylpyridine
CID 54753666
4-[Bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine
CID 101585940
4-[2,6-Di(pyrazol-1-yl)-4-pyridinyl]-2,6-di(pyrazol-1-yl)pyridine
CID 101777015

Frequently Asked Questions

What is the IUPAC name of 3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine?
The IUPAC name of 3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine (CID 139148194) is 3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine.
What is the SMILES notation for 3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine?
The canonical SMILES for 3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine is Cc1cc(C)n(C(c2cccnc2)n2nc(C)cc2C)n1.Cc1cc(C)n(C(c2cccnc2)n2nc(C)cc2C)n1.
What is the InChIKey of 3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine?
The InChIKey is INCYSECHKJTEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19N5/c2*1-11-8-13(3)20(18-11)16(15-6-5-7-17-10-15)21-14(4)9-12(2)19-21/h2*5-10,16H,1-4H3.
What are the key properties of 3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine?
3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine has a molecular weight of 562.73 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine is sourced from PubChem (CID 139148194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).