3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile

C34H23N5O2 — CID 50906025

IUPAC3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile
SMILESCc1ccc(-n2cc(C(=O)c3nn(-c4ccccc4)c(-c4ccccc4)c3C#N)c(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C34H23N5O2/c1-23-17-19-26(20-18-23)38-22-29(31(36-38)33(40)25-13-7-3-8-14-25)34(41)30-28(21-35)32(24-11-5-2-6-12-24)39(37-30)27-15-9-4-10-16-27/h2-20,22H,1H3
InChIKeyWXKVTRJJXHMSCK-UHFFFAOYSA-N
MW533.59 g/mol
LogP6.37
Rot. Bonds7

About 3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile

3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile (PubChem CID 50906025) has the molecular formula C34H23N5O2 and a molecular weight of 533.59 g/mol. Its IUPAC name is 3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile
PubChem CID50906025
Molecular FormulaC34H23N5O2
Molecular Weight533.59 g/mol
Exact Mass533.19
IUPAC Name3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile
SMILESCc1ccc(-n2cc(C(=O)c3nn(-c4ccccc4)c(-c4ccccc4)c3C#N)c(C(=O)c3ccccc3)n2)cc1
InChIInChI=1S/C34H23N5O2/c1-23-17-19-26(20-18-23)38-22-29(31(36-38)33(40)25-13-7-3-8-14-25)34(41)30-28(21-35)32(24-11-5-2-6-12-24)39(37-30)27-15-9-4-10-16-27/h2-20,22H,1H3
InChIKeyWXKVTRJJXHMSCK-UHFFFAOYSA-N
XLogP6.37
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile?
The IUPAC name of 3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile (CID 50906025) is 3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile is Cc1ccc(-n2cc(C(=O)c3nn(-c4ccccc4)c(-c4ccccc4)c3C#N)c(C(=O)c3ccccc3)n2)cc1.
What is the InChIKey of 3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile?
The InChIKey is WXKVTRJJXHMSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N5O2/c1-23-17-19-26(20-18-23)38-22-29(31(36-38)33(40)25-13-7-3-8-14-25)34(41)30-28(21-35)32(24-11-5-2-6-12-24)39(37-30)27-15-9-4-10-16-27/h2-20,22H,1H3.
What are the key properties of 3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile?
3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile has a molecular weight of 533.59 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzoyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-1,5-diphenylpyrazole-4-carbonitrile is sourced from PubChem (CID 50906025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).