1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone

C38H26N6O4 — CID 45277905

IUPAC1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C38H26N6O4/c1-25(45)33-30(22-42(39-33)27-16-8-3-9-17-27)37(47)35-32(24-44(41-35)29-20-12-5-13-21-29)38(48)34-31(36(46)26-14-6-2-7-15-26)23-43(40-34)28-18-10-4-11-19-28/h2-24H,1H3
InChIKeyJFADHIAXFVRSJF-UHFFFAOYSA-N
MW630.66 g/mol
LogP6.14
Rot. Bonds10

About 1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone

1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone (PubChem CID 45277905) has the molecular formula C38H26N6O4 and a molecular weight of 630.66 g/mol. Its IUPAC name is 1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
PubChem CID45277905
Molecular FormulaC38H26N6O4
Molecular Weight630.66 g/mol
Exact Mass630.20
IUPAC Name1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccccc1
InChIInChI=1S/C38H26N6O4/c1-25(45)33-30(22-42(39-33)27-16-8-3-9-17-27)37(47)35-32(24-44(41-35)29-20-12-5-13-21-29)38(48)34-31(36(46)26-14-6-2-7-15-26)23-43(40-34)28-18-10-4-11-19-28/h2-24H,1H3
InChIKeyJFADHIAXFVRSJF-UHFFFAOYSA-N
XLogP6.14
TPSA121.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.66
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone (CID 45277905) is 1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccccc1.
What is the InChIKey of 1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
The InChIKey is JFADHIAXFVRSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6O4/c1-25(45)33-30(22-42(39-33)27-16-8-3-9-17-27)37(47)35-32(24-44(41-35)29-20-12-5-13-21-29)38(48)34-31(36(46)26-14-6-2-7-15-26)23-43(40-34)28-18-10-4-11-19-28/h2-24H,1H3.
What are the key properties of 1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone?
1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone has a molecular weight of 630.66 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-benzoyl-1-phenylpyrazole-3-carbonyl)-1-phenylpyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone is sourced from PubChem (CID 45277905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).