N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide

C22H20N6O2 — CID 55855750

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C22H20N6O2/c1-15-19(16(2)28(25-15)18-11-7-4-8-12-18)20(29)21(30)24-22-23-14-27(26-22)13-17-9-5-3-6-10-17/h3-12,14H,13H2,1-2H3,(H,24,26,30)
InChIKeyZZMBCYCKYMXBPL-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.95
Rot. Bonds6

About N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide

N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide (PubChem CID 55855750) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
PubChem CID55855750
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C22H20N6O2/c1-15-19(16(2)28(25-15)18-11-7-4-8-12-18)20(29)21(30)24-22-23-14-27(26-22)13-17-9-5-3-6-10-17/h3-12,14H,13H2,1-2H3,(H,24,26,30)
InChIKeyZZMBCYCKYMXBPL-UHFFFAOYSA-N
XLogP2.95
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 19477668
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 24610608
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-(6-phenylmethoxy-3-pyridinyl)acetamide
CID 55879441
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 24550661
N-[3-(diethylaminomethyl)phenyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 46449018
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 27760714
N-[4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]phenyl]cyclopropanecarboxamide
CID 26059043
3,5-dimethyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1-phenylpyrazole-4-carboxamide
CID 19284556
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 55637109
2-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 55493349
(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide
CID 94221424
3,5-dimethyl-1-phenyl-N-(2-sulfanylethyl)pyrazole-4-carboxamide
CID 13170727

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide (CID 55855750) is N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide is Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)Nc1ncn(Cc2ccccc2)n1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide?
The InChIKey is ZZMBCYCKYMXBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-15-19(16(2)28(25-15)18-11-7-4-8-12-18)20(29)21(30)24-22-23-14-27(26-22)13-17-9-5-3-6-10-17/h3-12,14H,13H2,1-2H3,(H,24,26,30).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide has a molecular weight of 400.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide is sourced from PubChem (CID 55855750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).