3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide

C20H17BrN4O2 — CID 2970102

IUPAC3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc(Br)c2)cc1
InChIInChI=1S/C20H17BrN4O2/c1-27-17-8-6-16(7-9-17)23-20(26)18-13-25(11-3-10-22)24-19(18)14-4-2-5-15(21)12-14/h2,4-9,12-13H,3,11H2,1H3,(H,23,26)
InChIKeyMFPMCWFLNLRMMV-UHFFFAOYSA-N
MW425.29 g/mol
LogP4.49
Rot. Bonds6

About 3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide

3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide (PubChem CID 2970102) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide
PubChem CID2970102
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC Name3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide
SMILESCOc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc(Br)c2)cc1
InChIInChI=1S/C20H17BrN4O2/c1-27-17-8-6-16(7-9-17)23-20(26)18-13-25(11-3-10-22)24-19(18)14-4-2-5-15(21)12-14/h2,4-9,12-13H,3,11H2,1H3,(H,23,26)
InChIKeyMFPMCWFLNLRMMV-UHFFFAOYSA-N
XLogP4.49
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(5-methyl-1-phenyl-1H-pyrazol-4-yl)formamido]propanamide
CID 23648343
N-(4-methoxyphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850331
N-benzyl-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529498
2,5-Dihydro-2-(4-methoxyphenyl)-7-phenyl-4H-pyrazolo(3,4-d)pyridazin-4-one
CID 6409092
N-(4-methoxyphenyl)-3-(4-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 1340223
1-(3-Acetyl-phenyl)3-[3-(4-bromo-2-methyl-2H-pyrazol-3-yl)-4-methoxy-phenyl]-urea
CID 11178237
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
1-(2-ethylphenyl)-N-(4-methoxyphenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 1235420
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carboxamide
CID 2471328
N-(2-bromophenyl)-1-(2-cyanoethyl)-3-(4-methoxy-3-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 2471337
1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2489963
N-(4-acetylphenyl)-1-(2-cyanoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2529422

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide (CID 2970102) is 3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide is COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2cccc(Br)c2)cc1.
What is the InChIKey of 3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is MFPMCWFLNLRMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c1-27-17-8-6-16(7-9-17)23-20(26)18-13-25(11-3-10-22)24-19(18)14-4-2-5-15(21)12-14/h2,4-9,12-13H,3,11H2,1H3,(H,23,26).
What are the key properties of 3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide?
3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 425.29 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-(2-cyanoethyl)-N-(4-methoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 2970102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).