4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine

C21H18N8O — CID 72946853

IUPAC4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine
SMILESCc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4cnn(C)c4)ccn3)cc2)n1
InChIInChI=1S/C21H18N8O/c1-14-23-13-29(26-14)18-5-3-17(4-6-18)25-20-9-15(7-8-22-20)21-19(12-30-27-21)16-10-24-28(2)11-16/h3-13H,1-2H3,(H,22,25)
InChIKeyYURRRJQEDGWUNQ-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.77
Rot. Bonds5

About 4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine

4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine (PubChem CID 72946853) has the molecular formula C21H18N8O and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine
PubChem CID72946853
Molecular FormulaC21H18N8O
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine
SMILESCc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4cnn(C)c4)ccn3)cc2)n1
InChIInChI=1S/C21H18N8O/c1-14-23-13-29(26-14)18-5-3-17(4-6-18)25-20-9-15(7-8-22-20)21-19(12-30-27-21)16-10-24-28(2)11-16/h3-13H,1-2H3,(H,22,25)
InChIKeyYURRRJQEDGWUNQ-UHFFFAOYSA-N
XLogP3.77
TPSA99.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine?
The IUPAC name of 4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine (CID 72946853) is 4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for 4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine?
The canonical SMILES for 4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine is Cc1ncn(-c2ccc(Nc3cc(-c4nocc4-c4cnn(C)c4)ccn3)cc2)n1.
What is the InChIKey of 4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine?
The InChIKey is YURRRJQEDGWUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O/c1-14-23-13-29(26-14)18-5-3-17(4-6-18)25-20-9-15(7-8-22-20)21-19(12-30-27-21)16-10-24-28(2)11-16/h3-13H,1-2H3,(H,22,25).
What are the key properties of 4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine?
4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine has a molecular weight of 398.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-methylpyrazol-4-yl)-1,2-oxazol-3-yl]-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 72946853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).