1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole

C29H30N4 — CID 91128925

IUPAC1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C(n2nc(C)cc2C)C(C2=CCC=C2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C29H30N4/c1-21-19-23(3)32(30-21)28(33-24(4)20-22(2)31-33)29(27-17-11-12-18-27,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-11,13-20,28H,12H2,1-4H3
InChIKeyGETFNCBIMODYAF-UHFFFAOYSA-N
MW434.59 g/mol
LogP6.23
Rot. Bonds6

About 1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole

1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole (PubChem CID 91128925) has the molecular formula C29H30N4 and a molecular weight of 434.59 g/mol. Its IUPAC name is 1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole
PubChem CID91128925
Molecular FormulaC29H30N4
Molecular Weight434.59 g/mol
Exact Mass434.25
IUPAC Name1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole
SMILESCc1cc(C)n(C(n2nc(C)cc2C)C(C2=CCC=C2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C29H30N4/c1-21-19-23(3)32(30-21)28(33-24(4)20-22(2)31-33)29(27-17-11-12-18-27,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-11,13-20,28H,12H2,1-4H3
InChIKeyGETFNCBIMODYAF-UHFFFAOYSA-N
XLogP6.23
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Difenzoquat
CID 39425
N,N-bis((3,5-dimethylpyrazol-1-yl)methyl)aniline
CID 404563
5-[2-[4-[(3-tert-butyl-1-propylpyrazol-5-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 10525041
1-Methyl-3,5-diphenylpyrazole
CID 140517
1-Benzyl-3,5-diphenyl-1H-pyrazole
CID 4624980
US11352339, Example 24
CID 130454504
US11352339, Example 25
CID 155211390
5-Benzyl-2-[(1-ethyl-5-methylpyrazol-3-yl)methyl]tetrazole
CID 168277048
1-Benzyl-3-methyl-5-phenylpyrazole
CID 15505641
1-Benzyl-5-methyl-3-phenylpyrazole
CID 21609471
5-(3-Fluorophenyl)-3-phenyl-1-propan-2-ylpyrazole
CID 102205805
1-[[4-[(3,5-Dimethylpyrazol-1-yl)methyl]-2,5-dimethylphenyl]methyl]-3,5-dimethylpyrazole
CID 658401

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole (CID 91128925) is 1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole is Cc1cc(C)n(C(n2nc(C)cc2C)C(C2=CCC=C2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole?
The InChIKey is GETFNCBIMODYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4/c1-21-19-23(3)32(30-21)28(33-24(4)20-22(2)31-33)29(27-17-11-12-18-27,25-13-7-5-8-14-25)26-15-9-6-10-16-26/h5-11,13-20,28H,12H2,1-4H3.
What are the key properties of 1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole?
1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole has a molecular weight of 434.59 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopenta-1,4-dien-1-yl-1-(3,5-dimethylpyrazol-1-yl)-2,2-diphenylethyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 91128925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).