1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole

C36H30N6 — CID 102146204

IUPAC1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole
SMILESc1ccc(-c2cc(-c3ccccc3Cn3cccn3)cc(-c3ccccc3Cn3cccn3)c2)c(Cn2cccn2)c1
InChIInChI=1S/C36H30N6/c1-4-13-34(28(10-1)25-40-19-7-16-37-40)31-22-32(35-14-5-2-11-29(35)26-41-20-8-17-38-41)24-33(23-31)36-15-6-3-12-30(36)27-42-21-9-18-39-42/h1-24H,25-27H2
InChIKeyUYEGGGXVYWQZPI-UHFFFAOYSA-N
MW546.68 g/mol
LogP7.42
Rot. Bonds9

About 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole

1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole (PubChem CID 102146204) has the molecular formula C36H30N6 and a molecular weight of 546.68 g/mol. Its IUPAC name is 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole.

Molecular Properties

Compound Name1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole
PubChem CID102146204
Molecular FormulaC36H30N6
Molecular Weight546.68 g/mol
Exact Mass546.25
IUPAC Name1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole
SMILESc1ccc(-c2cc(-c3ccccc3Cn3cccn3)cc(-c3ccccc3Cn3cccn3)c2)c(Cn2cccn2)c1
InChIInChI=1S/C36H30N6/c1-4-13-34(28(10-1)25-40-19-7-16-37-40)31-22-32(35-14-5-2-11-29(35)26-41-20-8-17-38-41)24-33(23-31)36-15-6-3-12-30(36)27-42-21-9-18-39-42/h1-24H,25-27H2
InChIKeyUYEGGGXVYWQZPI-UHFFFAOYSA-N
XLogP7.42
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(1H-pyrazol-1-yl)ethyl]-1-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperidine
CID 70739734
1-[Anthracen-9-yl(pyrazol-1-yl)methyl]pyrazole
CID 76332049
1-Ethyl-5-(2-methylpyrazol-3-yl)-3-naphthalen-1-ylpyrazole
CID 137648810
1,3-Bis(pyrazolyl-1-carbonyl)benzene
CID 15190535
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
CID 139136565
[Ag^I^(trif)]^.^0.5(C3 H6 O)^.^0.5(C4 H10 O)
CID 139136566
(1e,2e)-1,2-Bis((1,3-diphenyl-1h-pyrazol-4-yl)methylene)hydrazine
CID 10648840
1,2-Bis(pyrazolyl-1-carbonyl)benzene
CID 15190534
Hexa(pyrazol-1-ylmethyl)benzene
CID 15190545
1-[2-Methyl-6-(3-methyl-2-pyrazol-1-ylphenyl)phenyl]pyrazole
CID 101514070
1H-Pyrazole, 1,1',1''-methylidynetris[3-phenyl-
CID 5242475

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole?
The IUPAC name of 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole (CID 102146204) is 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole.
What is the SMILES notation for 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole?
The canonical SMILES for 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole is c1ccc(-c2cc(-c3ccccc3Cn3cccn3)cc(-c3ccccc3Cn3cccn3)c2)c(Cn2cccn2)c1.
What is the InChIKey of 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole?
The InChIKey is UYEGGGXVYWQZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N6/c1-4-13-34(28(10-1)25-40-19-7-16-37-40)31-22-32(35-14-5-2-11-29(35)26-41-20-8-17-38-41)24-33(23-31)36-15-6-3-12-30(36)27-42-21-9-18-39-42/h1-24H,25-27H2.
What are the key properties of 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole?
1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole has a molecular weight of 546.68 g/mol, XLogP of 7.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3,5-bis[2-(pyrazol-1-ylmethyl)phenyl]phenyl]phenyl]methyl]pyrazole is sourced from PubChem (CID 102146204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).