4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide

C44H32N8O4 — CID 71552130

IUPAC4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide
SMILESCc1c(C(=O)c2cn(-c3ccccc3)nc2C(=O)Nc2ccccc2)c(C(=O)c2cn(-c3ccccc3)nc2C(=O)Nc2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C44H32N8O4/c1-29-37(41(53)35-27-50(32-21-11-4-12-22-32)47-38(35)43(55)45-30-17-7-2-8-18-30)40(49-52(29)34-25-15-6-16-26-34)42(54)36-28-51(33-23-13-5-14-24-33)48-39(36)44(56)46-31-19-9-3-10-20-31/h2-28H,1H3,(H,45,55)(H,46,56)
InChIKeyKCXOJLXGSSDLOU-UHFFFAOYSA-N
MW736.79 g/mol
LogP7.52
Rot. Bonds11

About 4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide

4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide (PubChem CID 71552130) has the molecular formula C44H32N8O4 and a molecular weight of 736.79 g/mol. Its IUPAC name is 4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide
PubChem CID71552130
Molecular FormulaC44H32N8O4
Molecular Weight736.79 g/mol
Exact Mass736.25
IUPAC Name4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide
SMILESCc1c(C(=O)c2cn(-c3ccccc3)nc2C(=O)Nc2ccccc2)c(C(=O)c2cn(-c3ccccc3)nc2C(=O)Nc2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C44H32N8O4/c1-29-37(41(53)35-27-50(32-21-11-4-12-22-32)47-38(35)43(55)45-30-17-7-2-8-18-30)40(49-52(29)34-25-15-6-16-26-34)42(54)36-28-51(33-23-13-5-14-24-33)48-39(36)44(56)46-31-19-9-3-10-20-31/h2-28H,1H3,(H,45,55)(H,46,56)
InChIKeyKCXOJLXGSSDLOU-UHFFFAOYSA-N
XLogP7.52
TPSA145.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.79
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide?
The IUPAC name of 4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide (CID 71552130) is 4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide?
The canonical SMILES for 4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide is Cc1c(C(=O)c2cn(-c3ccccc3)nc2C(=O)Nc2ccccc2)c(C(=O)c2cn(-c3ccccc3)nc2C(=O)Nc2ccccc2)nn1-c1ccccc1.
What is the InChIKey of 4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide?
The InChIKey is KCXOJLXGSSDLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N8O4/c1-29-37(41(53)35-27-50(32-21-11-4-12-22-32)47-38(35)43(55)45-30-17-7-2-8-18-30)40(49-52(29)34-25-15-6-16-26-34)42(54)36-28-51(33-23-13-5-14-24-33)48-39(36)44(56)46-31-19-9-3-10-20-31/h2-28H,1H3,(H,45,55)(H,46,56).
What are the key properties of 4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide?
4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide has a molecular weight of 736.79 g/mol, XLogP of 7.52, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-1-phenyl-3-[1-phenyl-3-(phenylcarbamoyl)pyrazole-4-carbonyl]pyrazole-4-carbonyl]-N,1-diphenylpyrazole-3-carboxamide is sourced from PubChem (CID 71552130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).