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

C25H23Br2N3O — CID 162488065

IUPAC4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(N(Cc2ccc(Br)cc2)Cc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H23Br2N3O/c1-18-24(25(31)30(28(18)2)23-6-4-3-5-7-23)29(16-19-8-12-21(26)13-9-19)17-20-10-14-22(27)15-11-20/h3-15H,16-17H2,1-2H3
InChIKeyYWOKACLBCQRECQ-UHFFFAOYSA-N
MW541.29 g/mol
LogP6.22
Rot. Bonds6

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

4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 162488065) has the molecular formula C25H23Br2N3O and a molecular weight of 541.29 g/mol. Its IUPAC name is 4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID162488065
Molecular FormulaC25H23Br2N3O
Molecular Weight541.29 g/mol
Exact Mass539.02
IUPAC Name4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(N(Cc2ccc(Br)cc2)Cc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H23Br2N3O/c1-18-24(25(31)30(28(18)2)23-6-4-3-5-7-23)29(16-19-8-12-21(26)13-9-19)17-20-10-14-22(27)15-11-20/h3-15H,16-17H2,1-2H3
InChIKeyYWOKACLBCQRECQ-UHFFFAOYSA-N
XLogP6.22
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.29
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 162488065) is 4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(N(Cc2ccc(Br)cc2)Cc2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is YWOKACLBCQRECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br2N3O/c1-18-24(25(31)30(28(18)2)23-6-4-3-5-7-23)29(16-19-8-12-21(26)13-9-19)17-20-10-14-22(27)15-11-20/h3-15H,16-17H2,1-2H3.
What are the key properties of 4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 541.29 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[(4-bromophenyl)methyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 162488065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).