3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole

C42H54N12 — CID 164577068

IUPAC3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
SMILESCc1cc(C)n(Cc2c(Cn3nc(C)cc3C)c(Cn3nc(C)cc3C)c(Cn3nc(C)cc3C)c(Cn3nc(C)cc3C)c2Cn2nc(C)cc2C)n1
InChIInChI=1S/C42H54N12/c1-25-13-31(7)49(43-25)19-37-38(20-50-32(8)14-26(2)44-50)40(22-52-34(10)16-28(4)46-52)42(24-54-36(12)18-30(6)48-54)41(23-53-35(11)17-29(5)47-53)39(37)21-51-33(9)15-27(3)45-51/h13-18H,19-24H2,1-12H3
InChIKeyQNTWUJVYUWJQNY-UHFFFAOYSA-N
MW726.98 g/mol
LogP6.86
Rot. Bonds12

About 3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole

3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole (PubChem CID 164577068) has the molecular formula C42H54N12 and a molecular weight of 726.98 g/mol. Its IUPAC name is 3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
PubChem CID164577068
Molecular FormulaC42H54N12
Molecular Weight726.98 g/mol
Exact Mass726.46
IUPAC Name3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
SMILESCc1cc(C)n(Cc2c(Cn3nc(C)cc3C)c(Cn3nc(C)cc3C)c(Cn3nc(C)cc3C)c(Cn3nc(C)cc3C)c2Cn2nc(C)cc2C)n1
InChIInChI=1S/C42H54N12/c1-25-13-31(7)49(43-25)19-37-38(20-50-32(8)14-26(2)44-50)40(22-52-34(10)16-28(4)46-52)42(24-54-36(12)18-30(6)48-54)41(23-53-35(11)17-29(5)47-53)39(37)21-51-33(9)15-27(3)45-51/h13-18H,19-24H2,1-12H3
InChIKeyQNTWUJVYUWJQNY-UHFFFAOYSA-N
XLogP6.86
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.98
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole with MolForge

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Related Compounds

1-[[4-[(3,5-Dimethylpyrazol-1-yl)methyl]-2,5-dimethylphenyl]methyl]-3,5-dimethylpyrazole
CID 658401
1,1',1"-((2,4,6-Trimethylbenzene-1,3,5-triyl)tris(methylene))tris(3,5-dimethyl-1H-pyrazole)
CID 15190542
Hexa(pyrazol-1-ylmethyl)benzene
CID 15190545
2-(2-Butyl-5-methylpyrazol-3-yl)ethanamine;2-(2,5-dimethylpyrazol-3-yl)ethanamine;2-[5-methyl-2-(2-phenylethyl)pyrazol-3-yl]ethanamine;2-[5-methyl-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanamine
CID 160000057
6-[3,5-Bis(3,6-dimethyl-1,2-diazabicyclo[2.1.1]hexa-2,4(6)-dien-5-yl)-2,4,6-trimethylphenyl]-3,5-dimethyl-1,2-diazabicyclo[2.1.1]hexa-2,4-diene
CID 91203547
1,1',1''-((2,4,6-Triethylbenzene-1,3,5-triyl)tris(methylene))tris(3,5-dimethyl-1H-pyrazole)
CID 100942121
1,4-Bis[bis(3,5-dimethyl-1h-pyrazol-1-yl)methyl]benzene
CID 101482825
m-Bis[bis(3,5-dimethyl-1-pyrazolyl)-methyl]benzene
CID 102293113
4-Bromo-3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
CID 102363430
N,N,N',N'-tetrakis(3,5-dimethylpyrazol-1-ylmethyl)-alpha,alpha'-di-amino-m-xylene
CID 129729322
4,4'-Bis(3,5-dimethylpyrazol-1-ylmethyl)-biphenyl
CID 129856903
1,2-Bis(3,5-dimethylpyrazol-1-yl)-anti-[2.2]paracyclonaphthane
CID 139067176

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
The IUPAC name of 3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole (CID 164577068) is 3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole is Cc1cc(C)n(Cc2c(Cn3nc(C)cc3C)c(Cn3nc(C)cc3C)c(Cn3nc(C)cc3C)c(Cn3nc(C)cc3C)c2Cn2nc(C)cc2C)n1.
What is the InChIKey of 3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
The InChIKey is QNTWUJVYUWJQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N12/c1-25-13-31(7)49(43-25)19-37-38(20-50-32(8)14-26(2)44-50)40(22-52-34(10)16-28(4)46-52)42(24-54-36(12)18-30(6)48-54)41(23-53-35(11)17-29(5)47-53)39(37)21-51-33(9)15-27(3)45-51/h13-18H,19-24H2,1-12H3.
What are the key properties of 3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole has a molecular weight of 726.98 g/mol, XLogP of 6.86, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[[2,3,4,5,6-pentakis[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole is sourced from PubChem (CID 164577068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).