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

C16H18Br2N4O — CID 19514929

IUPAC(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2n[nH]c(Br)c2Br)CC1
InChIInChI=1S/C16H18Br2N4O/c1-11-4-2-3-5-12(11)10-21-6-8-22(9-7-21)16(23)14-13(17)15(18)20-19-14/h2-5H,6-10H2,1H3,(H,19,20)
InChIKeyIRHNGBPQQAPABK-UHFFFAOYSA-N
MW442.16 g/mol
LogP3.20
Rot. Bonds3

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

(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19514929) has the molecular formula C16H18Br2N4O and a molecular weight of 442.16 g/mol. Its IUPAC name is (4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19514929
Molecular FormulaC16H18Br2N4O
Molecular Weight442.16 g/mol
Exact Mass439.98
IUPAC Name(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccccc1CN1CCN(C(=O)c2n[nH]c(Br)c2Br)CC1
InChIInChI=1S/C16H18Br2N4O/c1-11-4-2-3-5-12(11)10-21-6-8-22(9-7-21)16(23)14-13(17)15(18)20-19-14/h2-5H,6-10H2,1H3,(H,19,20)
InChIKeyIRHNGBPQQAPABK-UHFFFAOYSA-N
XLogP3.20
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.16
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(4,5-dibromo-1H-pyrazol-3-yl)methanone
CID 19333492
(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297149
(4,5-dibromo-1H-pyrazol-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572698
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
(4,5-dibromothiophen-2-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325654
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366470
(4-bromo-3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 27841153
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19327249
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19515001
methyl 4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]benzoate
CID 8642324
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 8642477

Frequently Asked Questions

What is the IUPAC name of (4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19514929) is (4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1ccccc1CN1CCN(C(=O)c2n[nH]c(Br)c2Br)CC1.
What is the InChIKey of (4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is IRHNGBPQQAPABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2N4O/c1-11-4-2-3-5-12(11)10-21-6-8-22(9-7-21)16(23)14-13(17)15(18)20-19-14/h2-5H,6-10H2,1H3,(H,19,20).
What are the key properties of (4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone?
(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 442.16 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibromo-1H-pyrazol-3-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19514929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).