N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

C20H23BrN6O3 — CID 19528547

IUPACN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(Cc2cccc(NC(=O)C(C)n3nc(C)c([N+](=O)[O-])c3C)c2)c(C)c1Br
InChIInChI=1S/C20H23BrN6O3/c1-11-18(21)13(3)25(23-11)10-16-7-6-8-17(9-16)22-20(28)15(5)26-14(4)19(27(29)30)12(2)24-26/h6-9,15H,10H2,1-5H3,(H,22,28)
InChIKeyKRMNTWYOMBCRTE-UHFFFAOYSA-N
MW475.35 g/mol
LogP4.23
Rot. Bonds6

About N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (PubChem CID 19528547) has the molecular formula C20H23BrN6O3 and a molecular weight of 475.35 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
PubChem CID19528547
Molecular FormulaC20H23BrN6O3
Molecular Weight475.35 g/mol
Exact Mass474.10
IUPAC NameN-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
SMILESCc1nn(Cc2cccc(NC(=O)C(C)n3nc(C)c([N+](=O)[O-])c3C)c2)c(C)c1Br
InChIInChI=1S/C20H23BrN6O3/c1-11-18(21)13(3)25(23-11)10-16-7-6-8-17(9-16)22-20(28)15(5)26-14(4)19(27(29)30)12(2)24-26/h6-9,15H,10H2,1-5H3,(H,22,28)
InChIKeyKRMNTWYOMBCRTE-UHFFFAOYSA-N
XLogP4.23
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 54.23
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

(2S)-N-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 823261
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562518
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528628
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521311
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522211
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1256201
N-(2,6-dichlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19528452
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 19528536
N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 2981348
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 1257235
4-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]anilino]-4-oxobutanoic acid
CID 19585650
N-[3-(aminomethyl)phenyl]-2-(3,4,5-trimethylpyrazol-1-yl)propanamide
CID 61226146

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide (CID 19528547) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is Cc1nn(Cc2cccc(NC(=O)C(C)n3nc(C)c([N+](=O)[O-])c3C)c2)c(C)c1Br.
What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
The InChIKey is KRMNTWYOMBCRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O3/c1-11-18(21)13(3)25(23-11)10-16-7-6-8-17(9-16)22-20(28)15(5)26-14(4)19(27(29)30)12(2)24-26/h6-9,15H,10H2,1-5H3,(H,22,28).
What are the key properties of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide?
N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide has a molecular weight of 475.35 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19528547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).