1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole

C42H42N6 — CID 139136564

IUPAC1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(Cc2ccccc2-c2cc(-c3ccccc3Cn3nc(C)cc3C)cc(-c3ccccc3Cn3nc(C)cc3C)c2)n1
InChIInChI=1S/C42H42N6/c1-28-19-31(4)46(43-28)25-34-13-7-10-16-40(34)37-22-38(41-17-11-8-14-35(41)26-47-32(5)20-29(2)44-47)24-39(23-37)42-18-12-9-15-36(42)27-48-33(6)21-30(3)45-48/h7-24H,25-27H2,1-6H3
InChIKeyUHJJNAHNRKKIHE-UHFFFAOYSA-N
MW630.84 g/mol
LogP9.27
Rot. Bonds9

About 1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole

1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole (PubChem CID 139136564) has the molecular formula C42H42N6 and a molecular weight of 630.84 g/mol. Its IUPAC name is 1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole
PubChem CID139136564
Molecular FormulaC42H42N6
Molecular Weight630.84 g/mol
Exact Mass630.35
IUPAC Name1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(Cc2ccccc2-c2cc(-c3ccccc3Cn3nc(C)cc3C)cc(-c3ccccc3Cn3nc(C)cc3C)c2)n1
InChIInChI=1S/C42H42N6/c1-28-19-31(4)46(43-28)25-34-13-7-10-16-40(34)37-22-38(41-17-11-8-14-35(41)26-47-32(5)20-29(2)44-47)24-39(23-37)42-18-12-9-15-36(42)27-48-33(6)21-30(3)45-48/h7-24H,25-27H2,1-6H3
InChIKeyUHJJNAHNRKKIHE-UHFFFAOYSA-N
XLogP9.27
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole with MolForge

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Related Compounds

1-Benzyl-3,5-diphenyl-1H-pyrazole
CID 4624980
US11352339, Example 24
CID 130454504
US11352339, Example 25
CID 155211390
1-Ethyl-5-(2-methylpyrazol-3-yl)-3-naphthalen-1-ylpyrazole
CID 137648810
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
Tris(5-methyl-3-phenyl-1h-pyrazol-1-yl)methane
CID 11215888
1,1',1''-Methanetriyltris(3,5-diphenyl-1H-pyrazole)
CID 22472428
1,1'',5,5''-tetramethyl-1'-phenyl-1H,1'H,1''H-4,3':5',4''-terpyrazole
CID 19588224
1-methyl-4-[3-[1-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]pyrazol-3-yl]phenyl]pyrazole
CID 31258994
3-Methyl-4-[5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-1,5-diphenylpyrazole
CID 76329802
1'-(4-fluorobenzyl)-1,1'',5,5''-tetramethyl-1H,1'H,1''H-4,3':5',4''-terpyrazole
CID 17026024

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole (CID 139136564) is 1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole is Cc1cc(C)n(Cc2ccccc2-c2cc(-c3ccccc3Cn3nc(C)cc3C)cc(-c3ccccc3Cn3nc(C)cc3C)c2)n1.
What is the InChIKey of 1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole?
The InChIKey is UHJJNAHNRKKIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N6/c1-28-19-31(4)46(43-28)25-34-13-7-10-16-40(34)37-22-38(41-17-11-8-14-35(41)26-47-32(5)20-29(2)44-47)24-39(23-37)42-18-12-9-15-36(42)27-48-33(6)21-30(3)45-48/h7-24H,25-27H2,1-6H3.
What are the key properties of 1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole?
1-[[2-[3,5-bis[2-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole has a molecular weight of 630.84 g/mol, XLogP of 9.27, 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-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]phenyl]phenyl]methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 139136564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).