N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide

C23H21BrClN5O — CID 19400714

IUPACN-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3nn(Cc4ccccc4)cc3Cl)c2)c(C)c1Br
InChIInChI=1S/C23H21BrClN5O/c1-15-21(24)16(2)30(27-15)13-18-9-6-10-19(11-18)23(31)26-22-20(25)14-29(28-22)12-17-7-4-3-5-8-17/h3-11,14H,12-13H2,1-2H3,(H,26,28,31)
InChIKeyOCDLSHXGWPUCQM-UHFFFAOYSA-N
MW498.81 g/mol
LogP5.46
Rot. Bonds6

About N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide

N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide (PubChem CID 19400714) has the molecular formula C23H21BrClN5O and a molecular weight of 498.81 g/mol. Its IUPAC name is N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide
PubChem CID19400714
Molecular FormulaC23H21BrClN5O
Molecular Weight498.81 g/mol
Exact Mass497.06
IUPAC NameN-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2cccc(C(=O)Nc3nn(Cc4ccccc4)cc3Cl)c2)c(C)c1Br
InChIInChI=1S/C23H21BrClN5O/c1-15-21(24)16(2)30(27-15)13-18-9-6-10-19(11-18)23(31)26-22-20(25)14-29(28-22)12-17-7-4-3-5-8-17/h3-11,14H,12-13H2,1-2H3,(H,26,28,31)
InChIKeyOCDLSHXGWPUCQM-UHFFFAOYSA-N
XLogP5.46
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.81
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzyl-4-chloropyrazol-3-yl)-5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxamide
CID 19454868
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(3-methyl-2-pyridinyl)benzamide
CID 35324154
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19561511
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19283987
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336255
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]furan-2-carboxamide
CID 19454890
N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(2-methoxyphenoxy)methyl]benzamide
CID 19400684
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19525593
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 35324266
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(pyrazol-1-ylmethyl)benzamide
CID 19398768
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(4-iodo-2-methylphenyl)benzamide
CID 5211677
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)benzamide
CID 19394333

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide (CID 19400714) is N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2cccc(C(=O)Nc3nn(Cc4ccccc4)cc3Cl)c2)c(C)c1Br.
What is the InChIKey of N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
The InChIKey is OCDLSHXGWPUCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN5O/c1-15-21(24)16(2)30(27-15)13-18-9-6-10-19(11-18)23(31)26-22-20(25)14-29(28-22)12-17-7-4-3-5-8-17/h3-11,14H,12-13H2,1-2H3,(H,26,28,31).
What are the key properties of N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide?
N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide has a molecular weight of 498.81 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-chloropyrazol-3-yl)-3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 19400714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).