N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide

C26H27BrCl2N6O3 — CID 19284293

IUPACN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)Nc4nn(Cc5ccc(Cl)cc5)cc4Br)(C3)C1)C2
InChIInChI=1S/C26H27BrCl2N6O3/c1-15-22(29)24(35(37)38)32-34(15)26-9-17-6-18(10-26)8-25(7-17,14-26)11-21(36)30-23-20(27)13-33(31-23)12-16-2-4-19(28)5-3-16/h2-5,13,17-18H,6-12,14H2,1H3,(H,30,31,36)
InChIKeyIBKVZVFIOKITSH-UHFFFAOYSA-N
MW622.35 g/mol
LogP6.74
Rot. Bonds7

About N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide (PubChem CID 19284293) has the molecular formula C26H27BrCl2N6O3 and a molecular weight of 622.35 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
PubChem CID19284293
Molecular FormulaC26H27BrCl2N6O3
Molecular Weight622.35 g/mol
Exact Mass620.07
IUPAC NameN-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)Nc4nn(Cc5ccc(Cl)cc5)cc4Br)(C3)C1)C2
InChIInChI=1S/C26H27BrCl2N6O3/c1-15-22(29)24(35(37)38)32-34(15)26-9-17-6-18(10-26)8-25(7-17,14-26)11-21(36)30-23-20(27)13-33(31-23)12-16-2-4-19(28)5-3-16/h2-5,13,17-18H,6-12,14H2,1H3,(H,30,31,36)
InChIKeyIBKVZVFIOKITSH-UHFFFAOYSA-N
XLogP6.74
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.35
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19329889
2-[(5S,7R)-3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetic acid
CID 1257596
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19336477
2-(1-adamantyl)-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 19394505
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[1-(methoxymethyl)pyrazol-4-yl]acetamide
CID 19411007
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 19399701
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide
CID 19336039
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19402032
2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19347137
2-(1-adamantyl)-N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19407190
2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 19327403
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate
CID 19296049

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide (CID 19284293) is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide.
What is the SMILES notation for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The canonical SMILES for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1C12CC3CC(CC(CC(=O)Nc4nn(Cc5ccc(Cl)cc5)cc4Br)(C3)C1)C2.
What is the InChIKey of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide?
The InChIKey is IBKVZVFIOKITSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrCl2N6O3/c1-15-22(29)24(35(37)38)32-34(15)26-9-17-6-18(10-26)8-25(7-17,14-26)11-21(36)30-23-20(27)13-33(31-23)12-16-2-4-19(28)5-3-16/h2-5,13,17-18H,6-12,14H2,1H3,(H,30,31,36).
What are the key properties of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide?
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide has a molecular weight of 622.35 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetamide is sourced from PubChem (CID 19284293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).