3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole

C29H34N12O2 — CID 159841460

IUPAC3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole
SMILESC1=CCN=C1.Cc1ncon1.c1cc[nH]c1.c1ccncc1.c1cn[nH]c1.c1cn[nH]c1.c1cncnc1.c1cocn1
InChIInChI=1S/C5H5N.C4H4N2.2C4H5N.C3H4N2O.2C3H4N2.C3H3NO/c1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-4-5-3-1;1-3-4-2-6-5-3;2*1-2-4-5-3-1;1-2-5-3-4-1/h1-5H;1-4H;1-3H,4H2;1-5H;2H,1H3;2*1-3H,(H,4,5);1-3H
InChIKeyNOSOWANZQYMACN-UHFFFAOYSA-N
MW582.67 g/mol
LogP5.07
Rot. Bonds

About 3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole

3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole (PubChem CID 159841460) has the molecular formula C29H34N12O2 and a molecular weight of 582.67 g/mol. Its IUPAC name is 3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole.

Molecular Properties

Compound Name3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole
PubChem CID159841460
Molecular FormulaC29H34N12O2
Molecular Weight582.67 g/mol
Exact Mass582.29
IUPAC Name3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole
SMILESC1=CCN=C1.Cc1ncon1.c1cc[nH]c1.c1ccncc1.c1cn[nH]c1.c1cn[nH]c1.c1cncnc1.c1cocn1
InChIInChI=1S/C5H5N.C4H4N2.2C4H5N.C3H4N2O.2C3H4N2.C3H3NO/c1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-4-5-3-1;1-3-4-2-6-5-3;2*1-2-4-5-3-1;1-2-5-3-4-1/h1-5H;1-4H;1-3H,4H2;1-5H;2H,1H3;2*1-3H,(H,4,5);1-3H
InChIKeyNOSOWANZQYMACN-UHFFFAOYSA-N
XLogP5.07
TPSA189.13 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

5-fluoropyrimidine;1H-imidazole;henicosakis(2-methylpropane);2-methyltriazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;tris(pyridine);tris(pyrimidine);1H-pyrrole;2H-tetrazole;1,3,5-triazine;bis(1H-1,2,4-triazole);bis(2H-triazole)
CID 158516957
3-methyl-1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;bis(pyridine);1H-pyrrole;1H-1,2,4-triazole
CID 158538637
1H-imidazole;pentakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;5-propan-2-yl-1H-1,2,4-triazole;1H-pyrazole;pyridine;2H-triazole
CID 158611019
1H-imidazole;hexakis(2-methylpropane);1,3-oxazole;5-propan-2-yl-2H-tetrazole;1H-pyrazole;pyridine;1H-1,2,4-triazole;2H-triazole
CID 158696850
bis(1H-imidazole);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole
CID 158996040
bis(1H-imidazole);methane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;3H-pyrrole
CID 159334964
1H-imidazole;heptakis(2-methylpropane);1,3-oxazole;1H-pyrazole;pyridine;2H-tetrazole;1H-1,2,4-triazole;2H-triazole
CID 160238164
1H-imidazole;1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;1H-1,2,4-triazole
CID 161141497
1H-imidazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;1H-1,2,4-triazole
CID 161435164
hexakis(2,2-dimethylpropane);1H-imidazole;tris(2-methylpropane);1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;1H-1,2,4-triazole;2H-triazole
CID 161643600

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole?
The IUPAC name of 3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole (CID 159841460) is 3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole.
What is the SMILES notation for 3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole?
The canonical SMILES for 3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole is C1=CCN=C1.Cc1ncon1.c1cc[nH]c1.c1ccncc1.c1cn[nH]c1.c1cn[nH]c1.c1cncnc1.c1cocn1.
What is the InChIKey of 3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole?
The InChIKey is NOSOWANZQYMACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C4H4N2.2C4H5N.C3H4N2O.2C3H4N2.C3H3NO/c1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-4-5-3-1;1-3-4-2-6-5-3;2*1-2-4-5-3-1;1-2-5-3-4-1/h1-5H;1-4H;1-3H,4H2;1-5H;2H,1H3;2*1-3H,(H,4,5);1-3H.
What are the key properties of 3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole?
3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole has a molecular weight of 582.67 g/mol, XLogP of 5.07, 0 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,4-oxadiazole;1,3-oxazole;bis(1H-pyrazole);pyridine;pyrimidine;1H-pyrrole;2H-pyrrole is sourced from PubChem (CID 159841460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).