1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole

C34H34N6 — CID 139919699

IUPAC1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole
SMILESCc1nn(C(n2nc(C)c(-c3ccccc3)c2C)n2nc(C)c(-c3ccccc3)c2C)c(C)c1-c1ccccc1
InChIInChI=1S/C34H34N6/c1-22-31(28-16-10-7-11-17-28)25(4)38(35-22)34(39-26(5)32(23(2)36-39)29-18-12-8-13-19-29)40-27(6)33(24(3)37-40)30-20-14-9-15-21-30/h7-21,34H,1-6H3
InChIKeyFOKJQMOPMLNJOY-UHFFFAOYSA-N
MW526.69 g/mol
LogP7.68
Rot. Bonds6

About 1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole

1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole (PubChem CID 139919699) has the molecular formula C34H34N6 and a molecular weight of 526.69 g/mol. Its IUPAC name is 1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole.

Molecular Properties

Compound Name1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole
PubChem CID139919699
Molecular FormulaC34H34N6
Molecular Weight526.69 g/mol
Exact Mass526.28
IUPAC Name1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole
SMILESCc1nn(C(n2nc(C)c(-c3ccccc3)c2C)n2nc(C)c(-c3ccccc3)c2C)c(C)c1-c1ccccc1
InChIInChI=1S/C34H34N6/c1-22-31(28-16-10-7-11-17-28)25(4)38(35-22)34(39-26(5)32(23(2)36-39)29-18-12-8-13-19-29)40-27(6)33(24(3)37-40)30-20-14-9-15-21-30/h7-21,34H,1-6H3
InChIKeyFOKJQMOPMLNJOY-UHFFFAOYSA-N
XLogP7.68
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole?
The IUPAC name of 1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole (CID 139919699) is 1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole.
What is the SMILES notation for 1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole?
The canonical SMILES for 1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole is Cc1nn(C(n2nc(C)c(-c3ccccc3)c2C)n2nc(C)c(-c3ccccc3)c2C)c(C)c1-c1ccccc1.
What is the InChIKey of 1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole?
The InChIKey is FOKJQMOPMLNJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6/c1-22-31(28-16-10-7-11-17-28)25(4)38(35-22)34(39-26(5)32(23(2)36-39)29-18-12-8-13-19-29)40-27(6)33(24(3)37-40)30-20-14-9-15-21-30/h7-21,34H,1-6H3.
What are the key properties of 1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole?
1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole has a molecular weight of 526.69 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3,5-dimethyl-4-phenylpyrazol-1-yl)methyl]-3,5-dimethyl-4-phenylpyrazole is sourced from PubChem (CID 139919699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).