[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

C25H29BrN4O — CID 19327249

IUPAC[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)CC1
InChIInChI=1S/C25H29BrN4O/c1-18-6-4-5-7-23(18)17-28-12-14-29(15-13-28)25(31)22-10-8-21(9-11-22)16-30-20(3)24(26)19(2)27-30/h4-11H,12-17H2,1-3H3
InChIKeyUOGBIMUIBFULEP-UHFFFAOYSA-N
MW481.44 g/mol
LogP4.58
Rot. Bonds5

About [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone

[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19327249) has the molecular formula C25H29BrN4O and a molecular weight of 481.44 g/mol. Its IUPAC name is [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19327249
Molecular FormulaC25H29BrN4O
Molecular Weight481.44 g/mol
Exact Mass480.15
IUPAC Name[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)CC1
InChIInChI=1S/C25H29BrN4O/c1-18-6-4-5-7-23(18)17-28-12-14-29(15-13-28)25(31)22-10-8-21(9-11-22)16-30-20(3)24(26)19(2)27-30/h4-11H,12-17H2,1-3H3
InChIKeyUOGBIMUIBFULEP-UHFFFAOYSA-N
XLogP4.58
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-morpholin-4-ylmethanone
CID 35323592
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325650
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325282
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 19294925
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 8642477
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19297424
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
CID 8642324
[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329594
2-benzyl-6-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]pyridazin-3-one
CID 39712553
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19327249) is [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1ccccc1CN1CCN(C(=O)c2ccc(Cn3nc(C)c(Br)c3C)cc2)CC1.
What is the InChIKey of [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is UOGBIMUIBFULEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN4O/c1-18-6-4-5-7-23(18)17-28-12-14-29(15-13-28)25(31)22-10-8-21(9-11-22)16-30-20(3)24(26)19(2)27-30/h4-11H,12-17H2,1-3H3.
What are the key properties of [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 481.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19327249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).