N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide

C22H22N8O2 — CID 166218424

IUPACN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide
SMILESCc1nnc(C(NC(=O)C(=O)Nc2ccn(Cc3ccccn3)n2)c2ccccc2)n1C
InChIInChI=1S/C22H22N8O2/c1-15-26-27-20(29(15)2)19(16-8-4-3-5-9-16)25-22(32)21(31)24-18-11-13-30(28-18)14-17-10-6-7-12-23-17/h3-13,19H,14H2,1-2H3,(H,25,32)(H,24,28,31)
InChIKeyCYYSYASQWOCEMI-UHFFFAOYSA-N
MW430.47 g/mol
LogP1.61
Rot. Bonds6

About N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide

N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide (PubChem CID 166218424) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide.

Molecular Properties

Compound NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide
PubChem CID166218424
Molecular FormulaC22H22N8O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC NameN'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide
SMILESCc1nnc(C(NC(=O)C(=O)Nc2ccn(Cc3ccccn3)n2)c2ccccc2)n1C
InChIInChI=1S/C22H22N8O2/c1-15-26-27-20(29(15)2)19(16-8-4-3-5-9-16)25-22(32)21(31)24-18-11-13-30(28-18)14-17-10-6-7-12-23-17/h3-13,19H,14H2,1-2H3,(H,25,32)(H,24,28,31)
InChIKeyCYYSYASQWOCEMI-UHFFFAOYSA-N
XLogP1.61
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]benzamide
CID 51101562
4-phenyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]butanamide
CID 51101514
2,2-dichloro-1-methyl-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 71881007
N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-4-pyrrol-1-ylbenzamide
CID 51101543
N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-(3-hydroxyphenyl)acetamide
CID 95289334
5-chloro-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]quinoline-8-carboxamide
CID 47089643
trans-(1R,2R)-N-[(R)-(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-2-phenylcyclopropane-1-carboxamide
CID 98784985
cis-(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 52536233
4-methoxy-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]thiophene-2-carboxamide
CID 161037055
(E)-3-(2,6-difluorophenyl)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]prop-2-enamide
CID 51101513
N-[1-(5-tert-butyl-1,3-oxazol-2-yl)ethyl]-1-(pyridin-2-ylmethyl)pyrazol-3-amine
CID 71857427
1-[2-(4-hydroxyphenyl)ethyl]-3-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]urea
CID 166181805

Frequently Asked Questions

What is the IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide?
The IUPAC name of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide (CID 166218424) is N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide.
What is the SMILES notation for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide?
The canonical SMILES for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide is Cc1nnc(C(NC(=O)C(=O)Nc2ccn(Cc3ccccn3)n2)c2ccccc2)n1C.
What is the InChIKey of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide?
The InChIKey is CYYSYASQWOCEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-15-26-27-20(29(15)2)19(16-8-4-3-5-9-16)25-22(32)21(31)24-18-11-13-30(28-18)14-17-10-6-7-12-23-17/h3-13,19H,14H2,1-2H3,(H,25,32)(H,24,28,31).
What are the key properties of N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide?
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide has a molecular weight of 430.47 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)-phenylmethyl]-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]oxamide is sourced from PubChem (CID 166218424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).