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

C27H26N2 — CID 19586760

IUPAC1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole
SMILESC=Cc1ccc(Cn2nc(-c3ccc(C)cc3)c(C)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2/c1-5-22-10-12-23(13-11-22)18-29-27(25-16-8-20(3)9-17-25)21(4)26(28-29)24-14-6-19(2)7-15-24/h5-17H,1,18H2,2-4H3
InChIKeyOHUFCMOTHYDAPX-UHFFFAOYSA-N
MW378.52 g/mol
LogP6.83
Rot. Bonds5

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

1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole (PubChem CID 19586760) has the molecular formula C27H26N2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole
PubChem CID19586760
Molecular FormulaC27H26N2
Molecular Weight378.52 g/mol
Exact Mass378.21
IUPAC Name1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole
SMILESC=Cc1ccc(Cn2nc(-c3ccc(C)cc3)c(C)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H26N2/c1-5-22-10-12-23(13-11-22)18-29-27(25-16-8-20(3)9-17-25)21(4)26(28-29)24-14-6-19(2)7-15-24/h5-17H,1,18H2,2-4H3
InChIKeyOHUFCMOTHYDAPX-UHFFFAOYSA-N
XLogP6.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole (CID 19586760) is 1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole is C=Cc1ccc(Cn2nc(-c3ccc(C)cc3)c(C)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole?
The InChIKey is OHUFCMOTHYDAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2/c1-5-22-10-12-23(13-11-22)18-29-27(25-16-8-20(3)9-17-25)21(4)26(28-29)24-14-6-19(2)7-15-24/h5-17H,1,18H2,2-4H3.
What are the key properties of 1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole?
1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole has a molecular weight of 378.52 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole is sourced from PubChem (CID 19586760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).