1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole

C28H22N6 — CID 5242475

IUPAC1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole
SMILESc1ccc(-c2ccn(C(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C28H22N6/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24/h1-21,28H
InChIKeyPUIHGBFGCPABEY-UHFFFAOYSA-N
MW442.53 g/mol
LogP5.83
Rot. Bonds6

About 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole

1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole (PubChem CID 5242475) has the molecular formula C28H22N6 and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole.

Molecular Properties

Compound Name1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole
PubChem CID5242475
Molecular FormulaC28H22N6
Molecular Weight442.53 g/mol
Exact Mass442.19
IUPAC Name1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole
SMILESc1ccc(-c2ccn(C(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C28H22N6/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24/h1-21,28H
InChIKeyPUIHGBFGCPABEY-UHFFFAOYSA-N
XLogP5.83
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole?
The IUPAC name of 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole (CID 5242475) is 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole.
What is the SMILES notation for 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole?
The canonical SMILES for 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole is c1ccc(-c2ccn(C(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole?
The InChIKey is PUIHGBFGCPABEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6/c1-4-10-22(11-5-1)25-16-19-32(29-25)28(33-20-17-26(30-33)23-12-6-2-7-13-23)34-21-18-27(31-34)24-14-8-3-9-15-24/h1-21,28H.
What are the key properties of 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole?
1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole has a molecular weight of 442.53 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-phenylpyrazol-1-yl)methyl]-3-phenylpyrazole is sourced from PubChem (CID 5242475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).