N-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide

C17H21BrClN5O — CID 28866713

IUPACN-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)Nc3ccc(Br)cc3Cl)CC2)cnn1C
InChIInChI=1S/C17H21BrClN5O/c1-12-13(10-20-22(12)2)11-23-5-7-24(8-6-23)17(25)21-16-4-3-14(18)9-15(16)19/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,25)
InChIKeyLJVMRWZDGBCBKS-UHFFFAOYSA-N
MW426.75 g/mol
LogP3.49
Rot. Bonds3

About N-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide

N-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide (PubChem CID 28866713) has the molecular formula C17H21BrClN5O and a molecular weight of 426.75 g/mol. Its IUPAC name is N-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide
PubChem CID28866713
Molecular FormulaC17H21BrClN5O
Molecular Weight426.75 g/mol
Exact Mass425.06
IUPAC NameN-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)Nc3ccc(Br)cc3Cl)CC2)cnn1C
InChIInChI=1S/C17H21BrClN5O/c1-12-13(10-20-22(12)2)11-23-5-7-24(8-6-23)17(25)21-16-4-3-14(18)9-15(16)19/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,25)
InChIKeyLJVMRWZDGBCBKS-UHFFFAOYSA-N
XLogP3.49
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.75
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide (CID 28866713) is N-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide is Cc1c(CN2CCN(C(=O)Nc3ccc(Br)cc3Cl)CC2)cnn1C.
What is the InChIKey of N-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
The InChIKey is LJVMRWZDGBCBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClN5O/c1-12-13(10-20-22(12)2)11-23-5-7-24(8-6-23)17(25)21-16-4-3-14(18)9-15(16)19/h3-4,9-10H,5-8,11H2,1-2H3,(H,21,25).
What are the key properties of N-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide?
N-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide has a molecular weight of 426.75 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-chlorophenyl)-4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 28866713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).