[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone

C21H19BrCl2N4O — CID 19333590

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C21H19BrCl2N4O/c22-17-4-2-1-3-14(17)13-27-7-9-28(10-8-27)21(29)20-12-19(25-26-20)16-6-5-15(23)11-18(16)24/h1-6,11-12H,7-10,13H2,(H,25,26)
InChIKeySWUJQKBFIUEEGX-UHFFFAOYSA-N
MW494.22 g/mol
LogP5.10
Rot. Bonds4

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 19333590) has the molecular formula C21H19BrCl2N4O and a molecular weight of 494.22 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID19333590
Molecular FormulaC21H19BrCl2N4O
Molecular Weight494.22 g/mol
Exact Mass492.01
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C21H19BrCl2N4O/c22-17-4-2-1-3-14(17)13-27-7-9-28(10-8-27)21(29)20-12-19(25-26-20)16-6-5-15(23)11-18(16)24/h1-6,11-12H,7-10,13H2,(H,25,26)
InChIKeySWUJQKBFIUEEGX-UHFFFAOYSA-N
XLogP5.10
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.22
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19515045
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515043
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19514994
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19515001
[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 78794978
[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-piperazin-1-ylmethanone
CID 119401108
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19514998
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone
CID 19333492
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19515009
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 19515184
[4-[[2-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 131928830
4-[(2-bromophenyl)methyl]-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 19293584

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone (CID 19333590) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone is O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is SWUJQKBFIUEEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl2N4O/c22-17-4-2-1-3-14(17)13-27-7-9-28(10-8-27)21(29)20-12-19(25-26-20)16-6-5-15(23)11-18(16)24/h1-6,11-12H,7-10,13H2,(H,25,26).
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 494.22 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[3-(2,4-dichlorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 19333590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).