4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole

C42H42N6 — CID 139179213

IUPAC4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
SMILESCCc1c(Cn2cc(-c3ccccc3)cn2)c(CC)c(Cn2cc(-c3ccccc3)cn2)c(CC)c1Cn1cc(-c2ccccc2)cn1
InChIInChI=1S/C42H42N6/c1-4-37-40(28-46-25-34(22-43-46)31-16-10-7-11-17-31)38(5-2)42(30-48-27-36(24-45-48)33-20-14-9-15-21-33)39(6-3)41(37)29-47-26-35(23-44-47)32-18-12-8-13-19-32/h7-27H,4-6,28-30H2,1-3H3
InChIKeyWRMXZMCIHBVMRV-UHFFFAOYSA-N
MW630.84 g/mol
LogP9.11
Rot. Bonds12

About 4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole

4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole (PubChem CID 139179213) has the molecular formula C42H42N6 and a molecular weight of 630.84 g/mol. Its IUPAC name is 4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole.

Molecular Properties

Compound Name4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
PubChem CID139179213
Molecular FormulaC42H42N6
Molecular Weight630.84 g/mol
Exact Mass630.35
IUPAC Name4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole
SMILESCCc1c(Cn2cc(-c3ccccc3)cn2)c(CC)c(Cn2cc(-c3ccccc3)cn2)c(CC)c1Cn1cc(-c2ccccc2)cn1
InChIInChI=1S/C42H42N6/c1-4-37-40(28-46-25-34(22-43-46)31-16-10-7-11-17-31)38(5-2)42(30-48-27-36(24-45-48)33-20-14-9-15-21-33)39(6-3)41(37)29-47-26-35(23-44-47)32-18-12-8-13-19-32/h7-27H,4-6,28-30H2,1-3H3
InChIKeyWRMXZMCIHBVMRV-UHFFFAOYSA-N
XLogP9.11
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[Anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole
CID 76332049
4,4'-(2,2'',3,3'',5,5'',6,6''-Octafluoro-5'-(2,3,5,6-tetrafluoro-4-(1-trityl-1H-pyrazol-4-yl)phenyl)-[1,1':3',1''-terphenyl]-4,4''-diyl)bis(1-trityl-1H-pyrazole)
CID 77982341
[Cu^I^4(trif)]^.^C6 H14
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[Ag^I^(trif)]^.^0.5(C3 H6 O)^.^0.5(C4 H10 O)
CID 139136566
1-[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine
CID 70748785
Hexa(pyrazol-1-ylmethyl)benzene
CID 15190545
1-Benzyl-4-(3-methylphenyl)pyrazole
CID 80001282
4,4'-Bis(pyrazole-1-ylmethyl)-biphenyl
CID 90839421
1-[(3-Methylphenyl)methyl]-4-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole
CID 47012659
1-[(4-Tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole
CID 47012667
2-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1,3-dihydroisoindole
CID 71656357
4-[4-[3,5-bis[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl]phenyl]-2,3,5,6-tetrafluorophenyl]-1-methylpyrazole
CID 118520356

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
The IUPAC name of 4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole (CID 139179213) is 4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole.
What is the SMILES notation for 4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
The canonical SMILES for 4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole is CCc1c(Cn2cc(-c3ccccc3)cn2)c(CC)c(Cn2cc(-c3ccccc3)cn2)c(CC)c1Cn1cc(-c2ccccc2)cn1.
What is the InChIKey of 4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
The InChIKey is WRMXZMCIHBVMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N6/c1-4-37-40(28-46-25-34(22-43-46)31-16-10-7-11-17-31)38(5-2)42(30-48-27-36(24-45-48)33-20-14-9-15-21-33)39(6-3)41(37)29-47-26-35(23-44-47)32-18-12-8-13-19-32/h7-27H,4-6,28-30H2,1-3H3.
What are the key properties of 4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole?
4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole has a molecular weight of 630.84 g/mol, XLogP of 9.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[[2,4,6-triethyl-3,5-bis[(4-phenylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole is sourced from PubChem (CID 139179213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).