3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide

C18H20BrClN6O — CID 19564400

IUPAC3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)c(C)c1Br
InChIInChI=1S/C18H20BrClN6O/c1-11(8-26-13(3)16(19)12(2)23-26)17(27)22-18-21-10-25(24-18)9-14-4-6-15(20)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,22,24,27)
InChIKeyMHXXIFFXNJCRJY-UHFFFAOYSA-N
MW451.76 g/mol
LogP3.83
Rot. Bonds6

About 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide (PubChem CID 19564400) has the molecular formula C18H20BrClN6O and a molecular weight of 451.76 g/mol. Its IUPAC name is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
PubChem CID19564400
Molecular FormulaC18H20BrClN6O
Molecular Weight451.76 g/mol
Exact Mass450.06
IUPAC Name3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
SMILESCc1nn(CC(C)C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)c(C)c1Br
InChIInChI=1S/C18H20BrClN6O/c1-11(8-26-13(3)16(19)12(2)23-26)17(27)22-18-21-10-25(24-18)9-14-4-6-15(20)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,22,24,27)
InChIKeyMHXXIFFXNJCRJY-UHFFFAOYSA-N
XLogP3.83
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.76
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 19568656
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562285
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpropanamide
CID 19564218
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 19568663
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(5-chloro-2-methylphenyl)-2-methylpropanamide
CID 19564210
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylpropanamide
CID 4865030
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-2-methylpropanamide
CID 19564336
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 19564335
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19264331
5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19454876
(2S)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,2-dimethylpropanamide
CID 39854755
3-(4-chloropyrazol-1-yl)-2-methyl-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19570481

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide?
The IUPAC name of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide (CID 19564400) is 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide.
What is the SMILES notation for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide?
The canonical SMILES for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide is Cc1nn(CC(C)C(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)c(C)c1Br.
What is the InChIKey of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide?
The InChIKey is MHXXIFFXNJCRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN6O/c1-11(8-26-13(3)16(19)12(2)23-26)17(27)22-18-21-10-25(24-18)9-14-4-6-15(20)7-5-14/h4-7,10-11H,8-9H2,1-3H3,(H,22,24,27).
What are the key properties of 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide?
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide has a molecular weight of 451.76 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-methylpropanamide is sourced from PubChem (CID 19564400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).