N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide

C19H17BrN4O3 — CID 56536137

IUPACN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide
SMILESCc1nn(C)c(NC(=O)Cc2ccccc2[N+](=O)[O-])c1-c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN4O3/c1-12-18(13-7-9-15(20)10-8-13)19(23(2)22-12)21-17(25)11-14-5-3-4-6-16(14)24(26)27/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyTYMQATQOJZQZPK-UHFFFAOYSA-N
MW429.27 g/mol
LogP4.25
Rot. Bonds5

About N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide

N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide (PubChem CID 56536137) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide
PubChem CID56536137
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC NameN-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide
SMILESCc1nn(C)c(NC(=O)Cc2ccccc2[N+](=O)[O-])c1-c1ccc(Br)cc1
InChIInChI=1S/C19H17BrN4O3/c1-12-18(13-7-9-15(20)10-8-13)19(23(2)22-12)21-17(25)11-14-5-3-4-6-16(14)24(26)27/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyTYMQATQOJZQZPK-UHFFFAOYSA-N
XLogP4.25
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-aminophenyl)-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]acetamide;hydrochloride
CID 86813996
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(3-methylphenyl)propanamide
CID 56573627
N-(1-methylpyrazol-3-yl)-2-(2-nitrophenyl)acetamide
CID 16962879
N-[4-(4-bromophenyl)-3-(1,1-difluoroethyl)-1-methylpyrazol-5-yl]-2-(2-fluorophenyl)acetamide
CID 58349751
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-4-(4-chlorophenyl)butanamide
CID 56535902
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(4-ethylphenoxy)acetamide
CID 56536068
4-N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]benzene-1,4-dicarboxamide
CID 56575763
N-(1,3-dimethyl-4-phenylpyrazol-5-yl)acetamide
CID 132538742
N-(2,6-dimethylphenyl)-2-(2-nitrophenyl)acetamide
CID 3384916
N-(2-bromophenyl)-2-(2-nitrophenyl)acetamide
CID 885126
N-(5-bromo-2-chlorophenyl)-2-(2-nitrophenyl)acetamide
CID 62909951
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)propanamide
CID 56573655

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide (CID 56536137) is N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide is Cc1nn(C)c(NC(=O)Cc2ccccc2[N+](=O)[O-])c1-c1ccc(Br)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide?
The InChIKey is TYMQATQOJZQZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c1-12-18(13-7-9-15(20)10-8-13)19(23(2)22-12)21-17(25)11-14-5-3-4-6-16(14)24(26)27/h3-10H,11H2,1-2H3,(H,21,25).
What are the key properties of N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide?
N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide has a molecular weight of 429.27 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-dimethylpyrazol-5-yl]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 56536137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).