N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide

C23H27BrN4O — CID 55886741

IUPACN-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N(Cc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C23H27BrN4O/c1-16(2)14-28-18(4)22(17(3)26-28)13-23(29)27(15-20-7-5-6-12-25-20)21-10-8-19(24)9-11-21/h5-12,16H,13-15H2,1-4H3
InChIKeyBWEHSTNSEPISTK-UHFFFAOYSA-N
MW455.40 g/mol
LogP5.09
Rot. Bonds7

About N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide

N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 55886741) has the molecular formula C23H27BrN4O and a molecular weight of 455.40 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide
PubChem CID55886741
Molecular FormulaC23H27BrN4O
Molecular Weight455.40 g/mol
Exact Mass454.14
IUPAC NameN-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)N(Cc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C23H27BrN4O/c1-16(2)14-28-18(4)22(17(3)26-28)13-23(29)27(15-20-7-5-6-12-25-20)21-10-8-19(24)9-11-21/h5-12,16H,13-15H2,1-4H3
InChIKeyBWEHSTNSEPISTK-UHFFFAOYSA-N
XLogP5.09
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 55981169
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[2-(2-hydroxyphenyl)ethyl]-N-methylacetamide
CID 86788749
N-(4-bromophenyl)-6-cyclopropyl-1,3-dimethyl-N-(pyridin-2-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 55886615
N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 55887257
4-bromo-N-propan-2-yl-N-(pyridin-2-ylmethyl)benzamide
CID 60956029
N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 55886999
N-(4-bromophenyl)-4-(dimethylsulfamoyl)-N-(pyridin-2-ylmethyl)benzamide
CID 60533673
2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425398
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(N-methylanilino)propyl]acetamide
CID 134061320
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]propanamide
CID 52663082
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-phenylethyl)acetamide
CID 46652170
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 36838601

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide (CID 55886741) is N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide is Cc1nn(CC(C)C)c(C)c1CC(=O)N(Cc1ccccn1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is BWEHSTNSEPISTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O/c1-16(2)14-28-18(4)22(17(3)26-28)13-23(29)27(15-20-7-5-6-12-25-20)21-10-8-19(24)9-11-21/h5-12,16H,13-15H2,1-4H3.
What are the key properties of N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide?
N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 455.40 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 55886741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).