N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide

C21H21BrN4O2 — CID 97260205

IUPACN-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)[C@H](C(N)=O)c2cccc(Br)c2)cnn1Cc1ccccc1
InChIInChI=1S/C21H21BrN4O2/c1-14-18(12-24-26(14)13-15-7-4-3-5-8-15)21(28)25(2)19(20(23)27)16-9-6-10-17(22)11-16/h3-12,19H,13H2,1-2H3,(H2,23,27)/t19-/m0/s1
InChIKeyOQELXXYISLICSB-IBGZPJMESA-N
MW441.33 g/mol
LogP3.30
Rot. Bonds6

About N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide

N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide (PubChem CID 97260205) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide
PubChem CID97260205
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC NameN-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N(C)[C@H](C(N)=O)c2cccc(Br)c2)cnn1Cc1ccccc1
InChIInChI=1S/C21H21BrN4O2/c1-14-18(12-24-26(14)13-15-7-4-3-5-8-15)21(28)25(2)19(20(23)27)16-9-6-10-17(22)11-16/h3-12,19H,13H2,1-2H3,(H2,23,27)/t19-/m0/s1
InChIKeyOQELXXYISLICSB-IBGZPJMESA-N
XLogP3.30
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-aminopropan-2-yl)-1-benzyl-N,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119584582
N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide
CID 97258344
2-[(1-benzyl-5-methylpyrazole-4-carbonyl)-methylamino]acetic acid
CID 119171995
1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide
CID 22267704
N-[(1R)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 97258343
3-[(1-benzyl-5-methylpyrazole-4-carbonyl)-ethylamino]propanoic acid
CID 119191117
(2S)-2-(3-bromophenyl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 97331831
N-(2-amino-2-methylpropyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119629878
N-(3-aminobutyl)-1-benzyl-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119498889
N-[2-amino-1-(3-fluorophenyl)-2-oxoethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-methylbenzamide
CID 56566568
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119526949
N-[3-amino-2-[(2-chlorophenyl)methyl]-3-oxopropyl]-1-benzyl-5-methylpyrazole-4-carboxamide
CID 166198105

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide (CID 97260205) is N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)N(C)[C@H](C(N)=O)c2cccc(Br)c2)cnn1Cc1ccccc1.
What is the InChIKey of N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide?
The InChIKey is OQELXXYISLICSB-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-14-18(12-24-26(14)13-15-7-4-3-5-8-15)21(28)25(2)19(20(23)27)16-9-6-10-17(22)11-16/h3-12,19H,13H2,1-2H3,(H2,23,27)/t19-/m0/s1.
What are the key properties of N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide?
N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-(3-bromophenyl)-2-oxoethyl]-1-benzyl-N,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 97260205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).