N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

C20H17BrN6O2 — CID 55764620

IUPACN-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)Nc3ccccc3-n3cc(Br)cn3)c2C)c1
InChIInChI=1S/C20H17BrN6O2/c1-13-19(24-25-27(13)15-6-5-7-16(10-15)29-2)20(28)23-17-8-3-4-9-18(17)26-12-14(21)11-22-26/h3-12H,1-2H3,(H,23,28)
InChIKeyAENWSNBQVBUGIE-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.78
Rot. Bonds5

About N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55764620) has the molecular formula C20H17BrN6O2 and a molecular weight of 453.30 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID55764620
Molecular FormulaC20H17BrN6O2
Molecular Weight453.30 g/mol
Exact Mass452.06
IUPAC NameN-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)Nc3ccccc3-n3cc(Br)cn3)c2C)c1
InChIInChI=1S/C20H17BrN6O2/c1-13-19(24-25-27(13)15-6-5-7-16(10-15)29-2)20(28)23-17-8-3-4-9-18(17)26-12-14(21)11-22-26/h3-12H,1-2H3,(H,23,28)
InChIKeyAENWSNBQVBUGIE-UHFFFAOYSA-N
XLogP3.78
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-methoxyphenyl)-5-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]triazole-4-carboxamide
CID 55765879
1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 55667186
N-[2-(4-bromoanilino)-2-oxoethyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55878500
N-(2,3-dimethyl-5-sulfamoylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55678173
N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55807505
1-(3-bromophenyl)-N-(3-fluoro-2-methylphenyl)-5-methyltriazole-4-carboxamide
CID 99813025
ethyl 4-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16649100
diethyl 5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 55666296
1-(3-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16648432
1-(4-methoxyphenyl)-5-methyl-N-[2-(3-methylphenoxy)phenyl]triazole-4-carboxamide
CID 112821996
N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55976309

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 55764620) is N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1cccc(-n2nnc(C(=O)Nc3ccccc3-n3cc(Br)cn3)c2C)c1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is AENWSNBQVBUGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN6O2/c1-13-19(24-25-27(13)15-6-5-7-16(10-15)29-2)20(28)23-17-8-3-4-9-18(17)26-12-14(21)11-22-26/h3-12H,1-2H3,(H,23,28).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 453.30 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55764620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).