1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole

C31H28N6 — CID 22472423

IUPAC1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole
SMILESCc1ccc(-c2ccn(C(n3ccc(-c4ccc(C)cc4)n3)n3ccc(-c4ccc(C)cc4)n3)n2)cc1
InChIInChI=1S/C31H28N6/c1-22-4-10-25(11-5-22)28-16-19-35(32-28)31(36-20-17-29(33-36)26-12-6-23(2)7-13-26)37-21-18-30(34-37)27-14-8-24(3)9-15-27/h4-21,31H,1-3H3
InChIKeyRMRFEHIRXNQFRI-UHFFFAOYSA-N
MW484.61 g/mol
LogP6.76
Rot. Bonds6

About 1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole

1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole (PubChem CID 22472423) has the molecular formula C31H28N6 and a molecular weight of 484.61 g/mol. Its IUPAC name is 1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole.

Molecular Properties

Compound Name1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole
PubChem CID22472423
Molecular FormulaC31H28N6
Molecular Weight484.61 g/mol
Exact Mass484.24
IUPAC Name1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole
SMILESCc1ccc(-c2ccn(C(n3ccc(-c4ccc(C)cc4)n3)n3ccc(-c4ccc(C)cc4)n3)n2)cc1
InChIInChI=1S/C31H28N6/c1-22-4-10-25(11-5-22)28-16-19-35(32-28)31(36-20-17-29(33-36)26-12-6-23(2)7-13-26)37-21-18-30(34-37)27-14-8-24(3)9-15-27/h4-21,31H,1-3H3
InChIKeyRMRFEHIRXNQFRI-UHFFFAOYSA-N
XLogP6.76
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole?
The IUPAC name of 1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole (CID 22472423) is 1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole.
What is the SMILES notation for 1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole?
The canonical SMILES for 1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole is Cc1ccc(-c2ccn(C(n3ccc(-c4ccc(C)cc4)n3)n3ccc(-c4ccc(C)cc4)n3)n2)cc1.
What is the InChIKey of 1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole?
The InChIKey is RMRFEHIRXNQFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6/c1-22-4-10-25(11-5-22)28-16-19-35(32-28)31(36-20-17-29(33-36)26-12-6-23(2)7-13-26)37-21-18-30(34-37)27-14-8-24(3)9-15-27/h4-21,31H,1-3H3.
What are the key properties of 1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole?
1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole has a molecular weight of 484.61 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[3-(4-methylphenyl)pyrazol-1-yl]methyl]-3-(4-methylphenyl)pyrazole is sourced from PubChem (CID 22472423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).