1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole

C28H34N4 — CID 47012667

IUPAC1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole
SMILESCC(C)(C)c1ccc(Cn2cc(-c3cnn(Cc4ccc(C(C)(C)C)cc4)c3)cn2)cc1
InChIInChI=1S/C28H34N4/c1-27(2,3)25-11-7-21(8-12-25)17-31-19-23(15-29-31)24-16-30-32(20-24)18-22-9-13-26(14-10-22)28(4,5)6/h7-16,19-20H,17-18H2,1-6H3
InChIKeyINGKPNZKPQXOSP-UHFFFAOYSA-N
MW426.61 g/mol
LogP6.44
Rot. Bonds5

About 1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole

1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole (PubChem CID 47012667) has the molecular formula C28H34N4 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole
PubChem CID47012667
Molecular FormulaC28H34N4
Molecular Weight426.61 g/mol
Exact Mass426.28
IUPAC Name1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole
SMILESCC(C)(C)c1ccc(Cn2cc(-c3cnn(Cc4ccc(C(C)(C)C)cc4)c3)cn2)cc1
InChIInChI=1S/C28H34N4/c1-27(2,3)25-11-7-21(8-12-25)17-31-19-23(15-29-31)24-16-30-32(20-24)18-22-9-13-26(14-10-22)28(4,5)6/h7-16,19-20H,17-18H2,1-6H3
InChIKeyINGKPNZKPQXOSP-UHFFFAOYSA-N
XLogP6.44
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole (CID 47012667) is 1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole is CC(C)(C)c1ccc(Cn2cc(-c3cnn(Cc4ccc(C(C)(C)C)cc4)c3)cn2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole?
The InChIKey is INGKPNZKPQXOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4/c1-27(2,3)25-11-7-21(8-12-25)17-31-19-23(15-29-31)24-16-30-32(20-24)18-22-9-13-26(14-10-22)28(4,5)6/h7-16,19-20H,17-18H2,1-6H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole?
1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole has a molecular weight of 426.61 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-4-[1-[(4-tert-butylphenyl)methyl]pyrazol-4-yl]pyrazole is sourced from PubChem (CID 47012667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).