4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide

C24H19Cl2N3O2 — CID 19852791

IUPAC4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
SMILESCC1(C(=O)c2ccccc2)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C24H19Cl2N3O2/c1-24(22(30)17-5-3-2-4-6-17)15-29(23(31)27-20-13-11-19(26)12-14-20)28-21(24)16-7-9-18(25)10-8-16/h2-14H,15H2,1H3,(H,27,31)
InChIKeyTXZLXDLTSNBLOZ-UHFFFAOYSA-N
MW452.34 g/mol
LogP6.13
Rot. Bonds4

About 4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide

4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide (PubChem CID 19852791) has the molecular formula C24H19Cl2N3O2 and a molecular weight of 452.34 g/mol. Its IUPAC name is 4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound Name4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
PubChem CID19852791
Molecular FormulaC24H19Cl2N3O2
Molecular Weight452.34 g/mol
Exact Mass451.09
IUPAC Name4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide
SMILESCC1(C(=O)c2ccccc2)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C24H19Cl2N3O2/c1-24(22(30)17-5-3-2-4-6-17)15-29(23(31)27-20-13-11-19(26)12-14-20)28-21(24)16-7-9-18(25)10-8-16/h2-14H,15H2,1H3,(H,27,31)
InChIKeyTXZLXDLTSNBLOZ-UHFFFAOYSA-N
XLogP6.13
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide?
The IUPAC name of 4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide (CID 19852791) is 4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for 4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for 4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide is CC1(C(=O)c2ccccc2)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of 4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide?
The InChIKey is TXZLXDLTSNBLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O2/c1-24(22(30)17-5-3-2-4-6-17)15-29(23(31)27-20-13-11-19(26)12-14-20)28-21(24)16-7-9-18(25)10-8-16/h2-14H,15H2,1H3,(H,27,31).
What are the key properties of 4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide?
4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide has a molecular weight of 452.34 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N,5-bis(4-chlorophenyl)-4-methyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).