4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

C25H23Cl2N3O — CID 162488066

IUPAC4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(N(Cc2ccccc2Cl)Cc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H23Cl2N3O/c1-18-24(25(31)30(28(18)2)21-12-4-3-5-13-21)29(16-19-10-6-8-14-22(19)26)17-20-11-7-9-15-23(20)27/h3-15H,16-17H2,1-2H3
InChIKeyIUXJZHYAVRCILS-UHFFFAOYSA-N
MW452.39 g/mol
LogP6.00
Rot. Bonds6

About 4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 162488066) has the molecular formula C25H23Cl2N3O and a molecular weight of 452.39 g/mol. Its IUPAC name is 4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID162488066
Molecular FormulaC25H23Cl2N3O
Molecular Weight452.39 g/mol
Exact Mass451.12
IUPAC Name4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(N(Cc2ccccc2Cl)Cc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H23Cl2N3O/c1-18-24(25(31)30(28(18)2)21-12-4-3-5-13-21)29(16-19-10-6-8-14-22(19)26)17-20-11-7-9-15-23(20)27/h3-15H,16-17H2,1-2H3
InChIKeyIUXJZHYAVRCILS-UHFFFAOYSA-N
XLogP6.00
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 162488066) is 4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(N(Cc2ccccc2Cl)Cc2ccccc2Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is IUXJZHYAVRCILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O/c1-18-24(25(31)30(28(18)2)21-12-4-3-5-13-21)29(16-19-10-6-8-14-22(19)26)17-20-11-7-9-15-23(20)27/h3-15H,16-17H2,1-2H3.
What are the key properties of 4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 452.39 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[(2-chlorophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 162488066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).