3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide

C19H22N6O2 — CID 118771858

IUPAC3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide
SMILESCc1nn(CC(N)=O)c(C)c1-c1cccc(C(=O)NCCn2ccnc2)c1
InChIInChI=1S/C19H22N6O2/c1-13-18(14(2)25(23-13)11-17(20)26)15-4-3-5-16(10-15)19(27)22-7-9-24-8-6-21-12-24/h3-6,8,10,12H,7,9,11H2,1-2H3,(H2,20,26)(H,22,27)
InChIKeyDPKTXLTWZHEOPK-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.28
Rot. Bonds7

About 3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide

3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide (PubChem CID 118771858) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide
PubChem CID118771858
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide
SMILESCc1nn(CC(N)=O)c(C)c1-c1cccc(C(=O)NCCn2ccnc2)c1
InChIInChI=1S/C19H22N6O2/c1-13-18(14(2)25(23-13)11-17(20)26)15-4-3-5-16(10-15)19(27)22-7-9-24-8-6-21-12-24/h3-6,8,10,12H,7,9,11H2,1-2H3,(H2,20,26)(H,22,27)
InChIKeyDPKTXLTWZHEOPK-UHFFFAOYSA-N
XLogP1.28
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(N'-hydroxycarbamimidoyl)-N-(2-imidazol-1-ylethyl)benzamide
CID 76904561
N-(5-imidazol-1-ylpentyl)-3-methylbenzamide
CID 110441440
4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide
CID 112705775
N-(2-imidazol-1-ylethyl)-3-methyl-4-(methylamino)benzamide
CID 63213649
4-amino-N-(2-imidazol-1-ylethyl)-3-methoxybenzamide
CID 104782700
N-(3-imidazol-1-ylpropyl)-4-methoxy-3-phenylbenzamide
CID 49487480
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012
3-(chloromethyl)-N-(3-imidazol-1-ylpropyl)benzamide
CID 43333555
4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
3,5-dibromo-N-(2-imidazol-1-ylethyl)benzamide
CID 103907789
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
(2R)-2-amino-3-[[3-(1,3,5-trimethylpyrazol-4-yl)benzoyl]amino]propanoic acid
CID 164527678

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide?
The IUPAC name of 3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide (CID 118771858) is 3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide.
What is the SMILES notation for 3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide?
The canonical SMILES for 3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide is Cc1nn(CC(N)=O)c(C)c1-c1cccc(C(=O)NCCn2ccnc2)c1.
What is the InChIKey of 3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide?
The InChIKey is DPKTXLTWZHEOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-13-18(14(2)25(23-13)11-17(20)26)15-4-3-5-16(10-15)19(27)22-7-9-24-8-6-21-12-24/h3-6,8,10,12H,7,9,11H2,1-2H3,(H2,20,26)(H,22,27).
What are the key properties of 3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide?
3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide has a molecular weight of 366.43 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-amino-2-oxoethyl)-3,5-dimethylpyrazol-4-yl]-N-(2-imidazol-1-ylethyl)benzamide is sourced from PubChem (CID 118771858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).