3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole

C26H26N2O2 — CID 19586247

IUPAC3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole
SMILESCOc1cccc(-c2nn(Cc3ccccc3C)c(-c3cccc(OC)c3)c2C)c1
InChIInChI=1S/C26H26N2O2/c1-18-9-5-6-10-22(18)17-28-26(21-12-8-14-24(16-21)30-4)19(2)25(27-28)20-11-7-13-23(15-20)29-3/h5-16H,17H2,1-4H3
InChIKeyKVLTWBLAWJGOBC-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.90
Rot. Bonds6

About 3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole

3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole (PubChem CID 19586247) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole
PubChem CID19586247
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole
SMILESCOc1cccc(-c2nn(Cc3ccccc3C)c(-c3cccc(OC)c3)c2C)c1
InChIInChI=1S/C26H26N2O2/c1-18-9-5-6-10-22(18)17-28-26(21-12-8-14-24(16-21)30-4)19(2)25(27-28)20-11-7-13-23(15-20)29-3/h5-16H,17H2,1-4H3
InChIKeyKVLTWBLAWJGOBC-UHFFFAOYSA-N
XLogP5.90
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole?
The IUPAC name of 3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole (CID 19586247) is 3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole.
What is the SMILES notation for 3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole?
The canonical SMILES for 3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole is COc1cccc(-c2nn(Cc3ccccc3C)c(-c3cccc(OC)c3)c2C)c1.
What is the InChIKey of 3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole?
The InChIKey is KVLTWBLAWJGOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-18-9-5-6-10-22(18)17-28-26(21-12-8-14-24(16-21)30-4)19(2)25(27-28)20-11-7-13-23(15-20)29-3/h5-16H,17H2,1-4H3.
What are the key properties of 3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole?
3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole has a molecular weight of 398.51 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole is sourced from PubChem (CID 19586247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).